727	727	931	5:SP2_SP2_SPD5	C[5,6a]	C[5,6a]	Si[5,5]	5:3:3:	3:3:4:	5:3:3:2:2:	Si[5,5]-5:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	Si[5,5]-5:C[5,6a]-3:C[5,6a]-3:O[5]-2:O[5]-2:	C[5,6a](Si[5,5]C[5,6a]Si[5,5]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC)	Si[5,5](Si[5,5]C[5,6a]2O[5]2)(C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2	C[5,6a](Si[5,5]C[5,6a]Si[5,5]O[5]2)(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){2|H<1>,2|O<2>,3|C<4>,5|C<3>}	C[5,6a](C[5,6a]Si[5,5]C[6a])(C[6a]C[6a]H)(C[5]O[5]CC){1|Si<5>,1|O<2>,2|C<3>,2|H<1>}	Si[5,5](Si[5,5]C[5,6a]2O[5]2)(C[5,6a]C[5,6a]C[6a])2(O[5]C[5])2{2|H<1>,6|C<4>,8|C<3>}	114.2725	0.330	2	114.2725	0.109	2	114.2725	0.109	2	114.2725	0.109	2	114.2725	0.109	2	114.2725	0.109	2
727	727	933	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(O[6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a,6a]O){5|C<3>}	121.5570	0.000	1	121.5570	0.000	1	121.9360	0.296	3	121.6598	0.502	4	121.6598	0.502	4	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O){1|H<1>,4|C<3>}	121.6920	0.000	1	122.1255	0.376	2	121.9360	0.296	3	121.6598	0.502	4	121.6598	0.502	4	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){3|C<3>,4|H<1>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O){1|C<2>,1|C<4>,3|C<3>}	122.5590	0.000	1	122.1255	0.376	2	121.9360	0.296	3	121.6598	0.502	4	121.6598	0.502	4	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a,6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H)	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a,6a]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5,6a]C[6a]C[5])(C[6a]C[6a]H){1|O<2>,3|C<3>,3|H<1>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]2){2|C<4>,5|C<3>}	120.8310	0.000	1	120.8310	0.000	1	120.8310	0.000	1	121.6598	0.502	4	121.6598	0.502	4	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:O[6a]-2:	C[5a,6a]-3:C[5a,6]-3:C[6]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a])	C[5a,6](C[5a,6a]C[5a,6a]O[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O)	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a]){2|C<3>,2|O<1>,3|C<4>}	C[5a,6](C[5a,6a]C[5a,6a]O[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]O){2|C<3>,2|C<4>,4|H<1>}	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O){1|N<3>,4|C<3>}	126.2150	0.000	1	126.2150	0.000	1	126.2150	0.000	1	126.2150	0.000	1	125.8960	0.204	2	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a,6]	O[6a]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a,6]-3:O[6a]-2:	C[5a,6a]-3:C[5a,6]-3:C[6]-4:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a])	C[5a,6](C[5a,6a]C[5a,6a]O[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HO)	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6a]C[5a,6a]O[6a])(C[5a,6]N[5a]C[6])(C[6]C[6]HO){2|C<3>,2|C<4>,4|H<1>}	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O){1|C<4>,1|N<3>,3|C<3>}	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	125.8960	0.204	2	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:2:3:	3:3:3:	3:3:	C[5a,6a]-3:O[6a]-2:C[5a]-3:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C)	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O)	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(C[5a]O[5a]N)(CC[6a]O){2|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|O<2>,5|C<3>}	126.7440	0.000	1	126.7440	0.000	1	126.7440	0.000	1	126.7440	0.000	1	128.9453	4.938	7	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:3:2:	3:3:1:	3:3:	N[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a]){1|O<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	129.8990	0.000	1	129.8990	0.000	1	130.5567	0.545	4	130.5567	0.545	4	128.9453	4.938	7	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:3:2:	3:3:1:	3:3:	N[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]O)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a]){1|O<1>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]O){1|N<2>,2|C<3>,2|H<1>}	131.1710	0.000	1	131.1710	0.000	1	130.5567	0.545	4	130.5567	0.545	4	128.9453	4.938	7	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:3:2:	3:3:1:	3:3:	N[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H)	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a]){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H){2|C<3>}	O[6a](C[5a,6a]N[5a,6a]C[5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	130.5785	0.907	2	130.5785	0.823	2	130.5567	0.545	4	130.5567	0.545	4	128.9453	4.938	7	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:N[5a]-3:C-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO)	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a]N[5a]H)(COO){2|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	128.1930	0.000	1	128.1930	0.000	1	128.1930	0.000	1	128.1930	0.000	1	128.9453	4.938	7	126.2345	13.893	13
727	727	933	0:SP2_SP2_SP2	C[5a,6a]	C[5a]	O[6a]	3:3:2:	3:3:4:	3:3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:N[5a,6a]-3:C-4:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(O[6a]C[6a])	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH)	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(O[6a]C[6a]){1|H<1>,1|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	125.4530	0.000	1	125.4530	0.000	1	125.4530	0.000	1	125.4530	0.000	1	128.9453	4.938	7	126.2345	13.893	13
727	727	933	6:SP2_SP2_SP2	C[5,6,6a]	C[5,6,6a]	O[6a]	4:3:2:	4:3:3:	3:3:	C[5,5,6]-4:C[5,6,6a]-3:O[6a]-2:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,6,6a]-3:C[6a,6a]-3:	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(O[6a]C[6a,6a])	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]O[6a])(C[6a]C[6a,6a]O)	O[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a,6a]C[6a,6a]C[6a])	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]C)(C[5,6,6a]C[5,5,6]C[6a])(O[6a]C[6a,6a]){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C[5,6,6a](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6,6a]C[5,5,6]O[6a])(C[6a]C[6a,6a]O){1|H<1>,2|C<3>,3|C<4>}	O[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	127.0745	0.644	4	127.0745	0.415	4	127.0745	0.415	4	127.0745	0.415	4	127.0745	0.415	4	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:2:	4:3:3:	3:3:	C[5,6a]-3:O[6a]-2:O[5]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,6]C[6a])(O[6a]C[6a,6a])(O[5]C[5,5,6])	C[5,6a](C[5,6]C[5,5,6]C[6]H)(C[5,6a]O[6a]O[5])(C[6a]C[6a,6a]O)	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5])	C[5,6a](C[5,6a]C[5,6]C[6a])(O[6a]C[6a,6a])(O[5]C[5,5,6]){1|H<1>,1|O<1>,2|C<3>,3|C<4>}	C[5,6a](C[5,6]C[5,5,6]C[6]H)(C[5,6a]O[6a]O[5])(C[6a]C[6a,6a]O){2|C<3>,2|H<1>,3|C<4>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[5]){1|H<1>,2|C<4>,3|C<3>}	127.9540	0.000	1	127.9540	0.000	1	127.9540	0.000	1	127.9540	0.000	1	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:3:	3:3:3:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(O[6a]C[6a])(C[5]N[5]O)	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]O)(C[5]N[5]O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)	C[5,6a](C[5,6a]C[6a]C[5])(O[6a]C[6a])(C[5]N[5]O){1|H<1>,2|C<3>,2|O<1>}	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]O)(C[5]N[5]O){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]C){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	126.1040	0.468	2	126.1040	0.219	2	126.1040	0.219	2	126.1040	0.219	2	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:3:	3:3:4:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])(C[5]C[5]O)	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])(C[5]C[5]O){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]C[5]CO){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O){1|O<1>,2|C<3>,2|C<4>}	126.0480	0.000	1	126.0480	0.000	1	126.0480	0.000	1	126.9000	0.549	3	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:3:	3:3:4:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]CH)	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O){1|C<4>,1|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]CH){1|O<1>,1|O<2>,3|C<3>}	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	127.3960	0.000	1	127.3960	0.000	1	127.3260	0.010	2	126.9000	0.549	3	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:3:	3:3:4:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:C[5]-4:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]HH)	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]O){2|H<1>,3|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]HH){1|O<1>,1|O<2>,3|C<3>}	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	127.2560	0.000	1	127.2560	0.000	1	127.3260	0.010	2	126.9000	0.549	3	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:2:4:	3:3:3:	3:3:	C[5,6a]-3:O[6a]-2:C[5]-4:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]CC)	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O)	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a,6a]C[5])(O[6a]C[6a,6a])(C[5]O[5]CC){1|O<1>,3|C<3>}	C[5,6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O){1|H<1>,2|C<4>,3|C<3>}	O[6a](C[6a,6a]C[3x6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|H<1>,1|O<2>,2|C<4>,4|C<3>}	126.2550	0.000	1	126.2550	0.000	1	126.2550	0.000	1	126.2550	0.000	1	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]C)(C[6a]C[6a]2){1|H<1>,5|C<3>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O){1|H<1>,4|C<3>}	125.1810	0.000	1	125.1810	0.000	1	125.1810	0.000	1	125.3895	0.087	2	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(O[6a]C[6a])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]C)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a,6a]C[5])(O[6a]C[6a]){1|H<1>,1|O<1>,5|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]C){1|H<1>,5|C<3>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a,6a]O){5|C<3>}	125.5980	0.000	1	125.5980	0.000	1	125.5980	0.000	1	125.3895	0.087	2	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:3:4:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a,6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HO)	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]2)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a,6a]){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[6a]C[6a,6a]O)(C[5]C[5,6a]HO){4|C<3>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]2){2|C<4>,5|C<3>}	126.9530	0.000	1	126.9530	0.000	1	126.9530	0.000	1	126.9530	0.000	1	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:3:2:	3:4:3:	3:3:	C[5,6a]-3:C[5,6a]-3:O[6a]-2:	C[5,6a]-3:C[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a])	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2)	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[6a]C[5])(O[6a]C[6a]){1|O<1>,3|H<1>,4|C<3>}	C[5,6a](C[5,6a]C[5,6a]O[6a])(C[5]C[5,6a]HH)(C[6a]C[6a]2){1|C<2>,5|C<3>}	O[6a](C[5,6a]C[5,6a]2)(C[6a]C[6a]O){1|C<2>,1|C<4>,3|C<3>}	124.2290	0.000	1	124.2290	0.000	1	124.2290	0.000	1	124.2290	0.000	1	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CC)(O[6a]C[6a])	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]O[5]CC)(O[6a]C[6a]){1|C<3>,1|H<1>,2|O<1>}	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]H)(C[5]O[5]O){1|C<3>,3|C<4>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O){1|O<2>,2|C<3>,3|C<4>}	124.0860	0.556	2	124.0860	0.309	2	124.0860	0.309	2	125.4248	1.384	6	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2C[5])(O[6a]C[6a,6a])	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[6a]C[5])	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[6a]2C[5])(O[6a]C[6a,6a]){1|O<1>,8|C<3>}	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a,6a]O)(C[5]C[6a]C[5]){7|C<3>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5]){1|H<1>,7|C<3>}	126.9870	0.000	1	126.9870	0.000	1	126.9870	0.000	1	125.4248	1.384	6	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[6a,6a]-3:C[5,6a]-3:C[5,6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]CC)(O[6a]C[6a])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]O[6a]C[5])	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5,6a]CC)(O[6a]C[6a]){1|O<1>,4|C<3>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[6a])(C[5,6a]O[6a]C[5]){2|C<4>,2|H<1>,5|C<3>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O){2|C<4>,4|C<3>}	125.5800	0.000	1	125.5800	0.000	1	125.5800	0.000	1	125.4248	1.384	6	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]CC)(O[6a]C[6a])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]CC)(O[6a]C[6a]){2|C<3>,2|O<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O){1|H<1>,2|C<4>,3|C<3>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O){1|O<2>,2|C<4>,3|C<3>}	125.6780	0.000	1	125.6780	0.000	1	125.9050	0.103	2	125.4248	1.384	6	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[6a,6a]-3:C[5,6a]-3:C[5]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]HH)(O[6a]C[6a])	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O)	C[5,6a](C[5,6a]C[6a,6a]C[5])(C[5]O[5]HH)(O[6a]C[6a]){2|C<3>,2|O<1>}	C[5,6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]O[6a]C[5])(C[5]O[5]O){3|C<3>,3|H<1>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a,6a]O){1|O<2>,2|H<1>,3|C<3>}	126.1320	0.000	1	126.1320	0.000	1	125.9050	0.103	2	125.4248	1.384	6	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	3:3:4:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HH)(O[6a]C[6a])	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[6a]C[5])(C[5]C[5]HH)(O[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,4|H<1>}	C[5,6a](C[5,6a]O[6a]C[5])(C[6a]C[6a]O)(C[5]C[5]HH){1|C<3>,1|C<4>,4|H<1>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O){1|C<3>,2|H<1>,3|C<4>}	124.3150	0.000	1	124.3150	0.000	1	124.3150	0.000	1	124.3150	0.000	1	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	4:3:3:	3:3:	C[5,6a]-3:C[5,6]-4:O[6a]-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5,6]C[5,5,6]C[6]2)(O[6a]C[6a,6a])	C[5,6a](C[5,5,6]C[5,5,6]2H)(C[5,6a]C[5,6]O[6a])(C[6a]C[6a,6a]O)	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5,6])	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5,6]C[5,5,6]C[6]2)(O[6a]C[6a,6a]){2|O<1>,3|C<3>,3|C<4>,4|H<1>}	C[5,6a](C[5,5,6]C[5,5,6]2H)(C[5,6a]C[5,6]O[6a])(C[6a]C[6a,6a]O){2|H<1>,3|C<3>,4|C<4>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5,6]){1|H<1>,3|C<4>,4|C<3>}	126.1770	0.000	1	126.1770	0.000	1	126.1770	0.000	1	125.9515	1.593	11	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	4:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	C[6a,6a]-3:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a])	C[5,6a](C[5,5,6]C[5,5,6]2H)(C[5,6a]O[6a]C[5])(C[6a]C[6a,6a]O)	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])	C[5,6a](C[5,6a]C[5,5,6]C[6a])(C[5]C[5,5,6]CH)(O[6a]C[6a,6a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C[5,6a](C[5,5,6]C[5,5,6]2H)(C[5,6a]O[6a]C[5])(C[6a]C[6a,6a]O){3|C<3>,3|C<4>,3|H<1>}	O[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5]){2|C<4>,2|H<1>,4|C<3>}	126.0523	1.468	8	126.0523	2.154	8	126.0523	2.154	8	125.9515	1.593	11	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5,6a]	C[5,6a]	O[6a]	3:4:2:	4:3:3:	3:3:	C[5,6a]-3:C[5]-4:O[6a]-2:	C[5,6]-4:C[5,6a]-3:C[6a]-3:	C[5,6a]-3:C[6a]-3:	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HH)(O[6a]C[6a])	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]O[6a]C[5])(C[6a]C[6a]O)	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)	C[5,6a](C[5,6a]C[5,6]C[6a])(C[5]C[5,6]HH)(O[6a]C[6a]){1|C<3>,1|O<1>,1|O<2>,4|C<4>}	C[5,6a](C[5,6]C[5,6]C[6]C)(C[5,6a]O[6a]C[5])(C[6a]C[6a]O){1|C<3>,3|C<4>,5|H<1>}	O[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O){1|C<3>,2|C<4>,3|H<1>}	125.4360	0.436	2	125.4360	0.190	2	125.4360	0.190	2	125.9515	1.593	11	125.9107	1.429	29	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]C)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]C){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	121.5020	0.000	1	121.5020	0.000	1	121.5195	0.001	2	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]H)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]H){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	121.5370	0.000	1	121.5370	0.000	1	121.5195	0.001	2	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a]2)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a]){5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a]2){2|H<1>,5|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	121.7200	0.000	1	121.7200	0.000	1	121.7200	0.000	1	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]N[5a])(O[6a]C[6a]){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|C<3>,2|H<1>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O){1|H<1>,1|N<3>,2|C<3>}	124.1675	0.083	2	124.1675	0.007	2	124.1675	0.007	2	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(N[5a]C[6a]N[5a])	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(N[5a]N[5a])(O[6a]C[6a]){1|O<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(N[5a]C[6a]N[5a]){1|H<1>,5|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a,6a]O){1|N<2>,1|N<3>,2|C<3>}	125.7548	0.122	4	125.7548	0.015	4	125.7548	0.015	4	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-2:O[6a]-2:	N[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a])	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(O[6a]C[6a,6a]){1|O<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O){1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|N<3>,4|C<3>}	123.3950	0.000	1	123.3950	0.000	1	123.3950	0.000	1	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:O[6a]-2:O[5a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(O[6a]C[6a,6a])(O[5a]C[5a])	C[5a,6a](C[5a,6a]O[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]I)	O[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(O[6a]C[6a,6a])(O[5a]C[5a]){1|I<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]O[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]I){3|C<3>}	O[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,5|C<3>}	131.0790	0.000	1	131.0790	0.000	1	131.0790	0.000	1	124.5988	7.646	11	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:2:3:	3:3:2:	3:3:	C[5a,6a]-3:O[6a]-2:C[5a]-3:	C[5a,6a]-3:C[6a]-3:O[5a]-2:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C)	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a])	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[6a]O[5a])(O[6a]C[6a,6a])(C[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(O[5a]C[5a]){1|N<3>,3|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|O<2>,5|C<3>}	123.0160	0.000	1	123.0160	0.000	1	123.0160	0.000	1	123.0160	0.000	1	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:C[6a]-3:N[5a]-2:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a]O)(N[5a]N[5a])	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]C)(O[6a]C[6a]){1|H<1>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]O[6a])(C[6a]C[6a]O)(N[5a]N[5a]){2|C<3>,2|H<1>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	125.5940	0.000	1	125.5940	0.000	1	125.5940	0.000	1	125.5940	0.000	1	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:O[6a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C)	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a]){1|H<1>,1|O<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C){1|H<1>,2|C<4>,3|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O){1|C<4>,1|N<3>,3|C<3>}	124.0880	0.000	1	123.9090	0.064	2	123.9090	0.064	2	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a,6]-3:O[6a]-2:	C[6a,6a]-3:C[5a,6a]-3:N[5a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C)	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a,6]C[5a,6]C[6])(O[6a]C[6a]){2|C<3>,2|O<1>,3|C<4>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a,6]O[6a])(N[5a]C[5a,6]C){1|C<4>,1|H<1>,4|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a,6a]O){1|N<3>,4|C<3>}	123.7300	0.000	1	123.9090	0.064	2	123.9090	0.064	2	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(O[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]O[6a])(C[6a]C[6a]H)	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(O[6a]C[6a]){1|H<1>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6a]C[5a]O[6a])(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	O[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]O){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	122.5260	0.000	1	122.5260	0.000	1	122.5260	0.000	1	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a]){1|O<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]C){1|H<1>,2|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]O){1|H<1>,1|N<2>,3|C<3>}	126.9585	1.060	2	126.9585	1.124	2	126.8838	0.320	5	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a]){1|O<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|Cl<1>,2|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C){1|Cl<1>,1|N<2>,3|C<3>}	126.7865	0.354	2	126.8340	0.070	3	126.8838	0.320	5	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:O[6a]-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a,6a]-3:C[6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a])	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a]){1|O<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[5a]N[5a]C)(C[6a]C[6a]O){1|H<1>,2|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C){1|H<1>,1|N<2>,3|C<3>}	126.9290	0.000	1	126.8340	0.070	3	126.8838	0.320	5	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	933	6:SP2_SP2_SP2	C[5a,6a]	C[5a,6a]	O[6a]	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:O[6a]-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a,6a]-3:C[6a,6a]-3:	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a,6a])	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]N[5a]C)	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[5a]C[6a]N[5a])(O[6a]C[6a,6a]){1|C<4>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]N[5a]C){3|C<3>}	O[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a]){1|H<1>,1|N<2>,5|C<3>}	127.4990	0.000	1	127.4990	0.000	1	127.4990	0.000	1	125.8069	3.497	9	125.0663	5.536	22	125.6576	3.242	55
727	727	939	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:3:2:	3:3:1:	C[5,6a]-3:C[5,6a]-3:Ge[5]-3:	C[5,6a]-3:C[5,6a]-3:O[5]-2:	C[5,6a]-3:N[5]-3:Cl-1:	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]N[5]Cl)	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[5,6a]C[6a]O[5])(O[5]C[5])	Ge[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(Cl)	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]N[5]Cl){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[5,6a]C[6a]O[5])(O[5]C[5]){1|Cl<1>,1|N<3>,2|C<3>,3|H<1>}	Ge[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(Cl){1|C<4>,1|O<2>,4|C<3>}	131.1595	0.623	2	131.1595	0.388	2	131.1595	0.388	2	131.1595	0.388	2	131.8825	0.848	4	131.8825	0.848	4
727	727	939	0:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:3:2:	3:3:3:	C[5,6a]-3:C[5,6a]-3:Ge[5]-3:	C[5,6a]-3:C[5,6a]-3:O[5]-2:	Ge[5]-3:C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]Ge[5]N[5])	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[5,6a]C[6a]O[5])(O[5]C[5])	Ge[5](Ge[5]C[5,6a]N[5])(C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]Ge[5]N[5]){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[5,6a]C[6a]O[5])(O[5]C[5]){1|Ge<3>,1|N<3>,2|C<3>,3|H<1>}	Ge[5](Ge[5]C[5,6a]N[5])(C[5,6a]C[5,6a]2)(N[5]C[6a]C[5]){1|C<4>,1|O<2>,8|C<3>}	132.6055	0.255	2	132.6055	0.065	2	132.6055	0.065	2	132.6055	0.065	2	131.8825	0.848	4	131.8825	0.848	4
727	727	939	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:3:3:	3:2:1:	C[5,6a]-3:C[6a]-3:Ge[5]-3:	C[5,6a]-3:S[5]-3:C[6a]-3:	C[5,6a]-3:O[5]-2:Cl-1:	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]S)(Ge[5]O[5]Cl)	C[5,6a](C[5,6a]C[6a]Ge[5])(S[5]C[6a]O[5])(C[6a]C[6a]H)	Ge[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(Cl)	C[5,6a](C[5,6a]C[6a]S[5])(C[6a]C[6a]S)(Ge[5]O[5]Cl){2|C<3>,2|H<1>}	C[5,6a](C[5,6a]C[6a]Ge[5])(S[5]C[6a]O[5])(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|S<4>,3|C<3>}	Ge[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(Cl){1|S<4>,3|C<3>}	118.5880	0.000	1	118.5880	0.000	1	118.5880	0.000	1	118.5880	0.000	1	114.8177	3.807	6	114.8177	3.807	6
727	727	939	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:3:3:	3:3:1:	C[5,6a]-3:C[5,6a]-3:Ge[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:N[5]-3:Cl-1:	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]N[5]Cl)	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(C[5]N[5]C)	Ge[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(Cl)	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]N[5]Cl){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(C[5]N[5]C){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	Ge[5](C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])(Cl){1|C<4>,1|O<2>,4|C<3>}	113.8865	0.322	2	113.8865	0.104	2	113.8865	0.104	2	113.8865	0.104	2	114.8177	3.807	6	114.8177	3.807	6
727	727	939	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:3:3:	3:3:3:	C[5,6a]-3:C[5,6a]-3:Ge[5]-3:	C[5,6a]-3:C[6a]-3:C[5]-3:	Ge[5]-3:C[5,6a]-3:N[5]-3:	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]Ge[5]N[5])	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(C[5]N[5]C)	Ge[5](Ge[5]C[5,6a]N[5])(C[5,6a]C[5,6a]2)(N[5]C[6a]C[5])	C[5,6a](C[5,6a]C[5,6a]O[5])(C[5,6a]C[6a]C[5])(Ge[5]Ge[5]N[5]){1|H<1>,1|N<3>,1|O<2>,2|C<4>,3|C<3>}	C[5,6a](C[5,6a]C[5,6a]Ge[5])(C[6a]C[6a]H)(C[5]N[5]C){1|Ge<3>,1|H<1>,1|O<2>,2|C<3>}	Ge[5](Ge[5]C[5,6a]N[5])(C[5,6a]C[5,6a]2)(N[5]C[6a]C[5]){1|C<4>,1|O<2>,8|C<3>}	113.7505	0.808	2	113.7505	0.653	2	113.7505	0.653	2	113.7505	0.653	2	114.8177	3.807	6	114.8177	3.807	6
727	727	939	5:SP2_SP2_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:3:3:	3:4:3:	3:3:2:	C[5,6a]-3:Ge[5]-3:C[6a]-3:	C[5,6a]-3:P[5]-4:C[6a]-3:	C[5,6a]-3:C[6a]-3:Ge[5]-2:	C[5,6a](C[5,6a]C[6a]P[5])(Ge[5]C[6a]Ge[5])(C[6a]C[6a]H)	C[5,6a](C[5,6a]C[6a]Ge[5])(P[5]C[6a]2Ge[5])(C[6a]C[6a]H)	Ge[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]P[5])	C[5,6a](C[5,6a]C[6a]P[5])(Ge[5]C[6a]Ge[5])(C[6a]C[6a]H){2|H<1>,5|C<3>}	C[5,6a](C[5,6a]C[6a]Ge[5])(P[5]C[6a]2Ge[5])(C[6a]C[6a]H){2|H<1>,6|C<3>}	Ge[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(Ge[5]P[5]){1|H<1>,8|C<3>}	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	114.8177	3.807	6	114.8177	3.807	6
727	727	939	6:SP2_SP2_SP2	C[5,6,6a]	C[5,6,6a]	Ge[5,5,6]	3:3:3:	4:3:3:	3:4:3:	Ge[5,5,6]-3:C[5,6,6a]-3:C[6a]-3:	C[5,5,6]-4:C[5,6,6a]-3:C[6a]-3:	C[5,6,6a]-3:N[5,5,6]-4:N[5,5]-3:	C[5,6,6a](Ge[5,5,6]N[5,5,6]N[5,5])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C)	C[5,6,6a](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6,6a]Ge[5,5,6]C[6a])(C[6a]C[6a]H)	Ge[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5,6]C[5,5,6]Ge[5]C)(N[5,5]C[5,5,6]C)	C[5,6,6a](Ge[5,5,6]N[5,5,6]N[5,5])(C[5,6,6a]C[5,5,6]C[6a])(C[6a]C[6a]C){1|Ge<2>,1|C<3>,3|C<4>,3|H<1>}	C[5,6,6a](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6,6a]Ge[5,5,6]C[6a])(C[6a]C[6a]H){1|C<4>,1|N<4>,2|H<1>,3|C<3>}	Ge[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(N[5,5,6]C[5,5,6]Ge[5]C)(N[5,5]C[5,5,6]C){2|H<1>,5|C<3>}	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1
727	727	940	0:SP2_SP-NON_SP2	C[5a]	C[5a]	P	3:2:2:	3:3:1:	3:3:	C[5a]-3:S[5a]-2:P-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1	125.0040	0.000	1
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5,5a]	N	3:2:2:	3:3:4:	3:2:	C[5,5a]-3:N[5a]-2:N-2:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:N-2:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH)	N(C[5a]C[5,5a]N[5a])(NC[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(NN){1|N<4>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]N)(C[5]N[5]HH){1|C<4>,4|H<1>}	N(C[5a]C[5,5a]N[5a])(NC[5a])	132.4250	0.000	1	132.4250	0.000	1	132.4250	0.000	1	132.4250	0.000	1	132.4250	0.000	1	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:2:	3:3:2:	3:3:	C[5a,5a]-3:N[5a]-3:N-2:	C[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]V)(NC[5a])	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a])	N(C[5a]C[5a,5a]N[5a])2	C[5a](C[5a,5a]C[5a,5a]N[5a])(N[5a]C[5a]V)(NC[5a]){1|S<2>,2|N<2>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]S[5a]){1|N<2>,1|V<5>}	N(C[5a]C[5a,5a]N[5a])2	123.9209	0.397	7	123.9209	0.158	7	123.9209	0.158	7	123.9209	0.158	7	126.5489	33.497	11	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:2:	3:3:2:	3:4:	C[5a,5a]-3:C[5a,6a]-3:N-2:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[3x6]-4:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6])	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a])	N(C[5a]C[5a,5a]C[5a,6a])(C[3x6]C[6,6]3)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6]){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a]){1|H<1>,3|C<3>}	N(C[5a]C[5a,5a]C[5a,6a])(C[3x6]C[6,6]3)	136.9070	0.000	1	136.9070	0.000	1	136.9070	0.000	1	136.9070	0.000	1	126.5489	33.497	11	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,5a]-3:C[5a,6a]-3:N-2:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]N)(C[5a]C[5a]H)	N(C[5a]C[5a,5a]C[5a,6a])(CN)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC){1|S<2>,2|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]N)(C[5a]C[5a]H){1|C<4>,2|C<3>}	N(C[5a]C[5a,5a]C[5a,6a])(CN)	132.0240	0.000	1	132.0240	0.000	1	132.0240	0.000	1	134.1865	9.353	2	126.5489	33.497	11	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:C-2:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(NC)	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(C[5a]N[5a]N)	N(C[5a]C[5a,5a]N[5a])(CN)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(NC){1|N<3>,3|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]C[5a]2)(C[5a]N[5a]N){1|N<2>,2|C<4>,3|C<3>}	N(C[5a]C[5a,5a]N[5a])(CN)	136.3490	0.000	1	136.3490	0.000	1	136.3490	0.000	1	134.1865	9.353	2	126.5489	33.497	11	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,5a]	N	3:3:2:	3:3:3:	3:4:	C[5a,5a]-3:C[5a,6a]-3:N-2:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:C-4:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,5a]C[5a,6a])(CC3)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC){1|H<1>,2|N<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a,6a]N){4|C<3>}	N(C[5a]C[5a,5a]C[5a,6a])(CC3)	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	119.3120	0.000	1	126.5489	33.497	11	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6]	N	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:C[5a,6a]-3:N-2:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(NC[6a])	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]N[5a])(N[5a,6]C[5a,6a]B[6])(C[5a]C[5a,6a]N){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)	120.0761	0.354	7	120.0761	0.126	7	120.0761	0.126	7	120.0761	0.126	7	120.0761	0.126	7	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:2:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]F)	N(C[5a]C[5a,6a]N[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]F){2|C<3>,2|F<1>}	N(C[5a]C[5a,6a]N[5a])(NC[6a])	126.1383	6.040	3	126.1383	36.476	3	127.8768	36.405	4	127.4392	22.495	6	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:2:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(NC[6a])	133.0920	0.000	1	133.0920	0.000	1	127.8768	36.405	4	127.4392	22.495	6	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:2:	C[5a,6a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]O[5a])(OC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NO){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]O[5a])(OC)	126.5640	0.980	2	126.5640	0.960	2	126.5640	0.960	2	127.4392	22.495	6	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]O[5a])(C[6a]C[6a]2)	127.6230	0.000	1	127.6230	0.000	1	127.6230	0.000	1	123.5225	6.202	11	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[5a]S[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[3x6a])(C[5a]S[5a]N)(C[6a]C[6a]C){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	123.8690	0.000	1	123.8690	0.000	1	123.1125	4.836	10	123.5225	6.202	11	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)(C[6a]C[6a]H){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	121.8682	0.386	5	121.8682	0.149	5	123.1125	4.836	10	123.5225	6.202	11	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:3:	C[5a,6a]-3:S[5a]-2:N-2:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]S[5a])(COO)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(S[5a]C[5a,6a])(NC){1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]N)(C[6a]C[6a]O){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]S[5a])(COO)	124.4787	3.008	4	124.4787	9.050	4	123.1125	4.836	10	123.5225	6.202	11	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(NS){1|C<4>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(SC[6a]OO)	125.5350	0.000	1	125.5350	0.000	1	125.5350	0.000	1	127.1893	2.631	3	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]O[5a])(CC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]O[5a])(CC3)	127.2560	0.000	1	127.2560	0.000	1	128.0165	1.157	2	127.1893	2.631	3	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:2:2:	3:3:3:	3:4:	C[5a,6a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]O[5a])(CH3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(NC){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]O[5a])(CH3)	128.7770	0.000	1	128.7770	0.000	1	128.0165	1.157	2	127.1893	2.631	3	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Pt)(NC[6])	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a])	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]Pt)(NC[6]){1|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]N[5a]N)(N[6a]C[6a]){1|Pt<4>,1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	123.5420	0.361	2	123.5420	0.130	2	123.5420	0.130	2	123.5420	0.130	2	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	N(C[5a]C[5a,6a]C[5a])(N)	121.4723	0.789	4	121.4723	0.622	4	121.4723	0.622	4	125.9188	10.008	13	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NH){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)	127.4850	0.000	1	127.4850	0.000	1	127.8950	0.499	9	125.9188	10.008	13	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:1:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:H-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NH)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NH){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(H)	127.9462	0.737	8	127.9462	0.544	8	127.8950	0.499	9	125.9188	10.008	13	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,5a]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-2:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[5,6a]H)	N(C[5a]C[5a,5a]C[5a,6a])(CN)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC){1|S<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[5,6a]H){1|H<1>,1|S<2>,3|C<3>}	N(C[5a]C[5a,5a]C[5a,6a])(CN)	121.4470	0.000	1	121.4470	0.000	1	121.4470	0.000	1	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	132.0784	0.526	5	131.7392	0.912	6	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	130.0430	0.000	1	131.7392	0.912	6	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	130.0030	0.000	1	130.0030	0.000	1	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	132.4102	0.514	5	132.4102	0.265	5	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	131.9610	0.000	1	131.9610	0.000	1	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	132.2820	0.000	1	132.0098	0.462	5	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,4|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	131.9418	0.765	4	132.0098	0.462	5	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	123.4100	0.000	1	123.4100	0.000	1	131.4689	4.507	19	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NO){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(OH)	126.5750	0.000	1	126.5750	0.000	1	126.5750	0.000	1	130.7586	9.746	21	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(NC[6a])	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(NC[6a]){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]N)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a,6])(C[6a]C[6a]2)	135.6124	0.268	7	135.6124	0.072	7	135.6124	0.072	7	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	132.6196	0.874	10	132.7585	0.899	11	132.7585	0.899	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	134.1470	0.000	1	132.7585	0.899	11	132.7585	0.899	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	128.8843	6.778	3	128.8843	45.938	3	126.9262	30.751	5	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	125.0780	0.000	1	125.0780	0.000	1	126.9262	30.751	5	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	122.9000	0.000	1	122.9000	0.000	1	126.9262	30.751	5	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]C[5a])(C[5]O[5]S[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5]){1|C<4>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]O){1|C<3>,1|C<4>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[5]O[5]S[5])	124.1060	0.000	1	124.1060	0.000	1	124.1060	0.000	1	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	132.1750	1.752	2	132.0197	1.608	3	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Ru<6>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	131.7090	0.000	1	132.0197	1.608	3	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	129.1143	4.806	3	129.1143	23.097	3	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	133.6600	0.000	1	133.6600	0.000	1	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	134.4275	0.125	2	134.4275	0.016	2	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(NC[6a])	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(NC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	132.2190	0.397	2	132.2190	0.158	2	131.8505	8.896	11	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NCH)	123.7940	0.000	1	123.7940	0.000	1	123.8930	0.020	2	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(NC[6a]H)	123.9920	0.000	1	123.9920	0.000	1	123.8930	0.020	2	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a])	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]N){1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	121.8370	0.000	1	121.8370	0.000	1	121.8370	0.000	1	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(CCN)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pt<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(CCN)	124.0740	0.609	10	124.0740	0.371	10	124.6594	4.588	13	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(CC[6a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pt<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(CC[6a]N)	124.1325	0.139	2	124.1325	0.019	2	124.6594	4.588	13	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NC)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(CCC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(NC){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])(CCC)	131.5670	0.000	1	131.5670	0.000	1	124.6594	4.588	13	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	119.6185	0.346	2	120.2438	0.710	4	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	120.8690	0.669	2	120.2438	0.710	4	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	121.1095	1.466	4	121.1095	2.149	4	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5]N[5])	123.5380	0.000	1	123.5380	0.000	1	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	122.5875	0.095	2	122.5875	0.009	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	121.3210	0.219	2	121.3210	0.048	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	123.3618	1.655	5	123.0309	2.627	8	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){2|C<3>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	122.4793	1.728	3	123.0309	2.627	8	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	124.1323	1.039	6	124.1323	1.079	6	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]S)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5]){1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]S){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	123.9430	0.798	2	123.9430	0.636	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	121.3705	0.081	2	121.3705	0.007	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	121.3535	0.840	4	121.3535	0.705	4	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	118.0975	1.563	2	118.0975	2.444	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]S[5])	122.1425	0.672	2	122.1425	0.452	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5])	119.7420	0.864	2	119.7420	0.747	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]N[5]O[5])	120.2785	0.521	2	120.2785	0.272	2	121.9156	3.588	43	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Al)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Al)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Al<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.2621	0.260	7	122.2621	0.068	7	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]C){1|Cd<8>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N(C[5a]C[5a,6a]N[5a])2	122.4291	0.298	8	122.4291	0.089	8	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	117.9483	0.483	4	117.9483	0.233	4	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|Co<6>,1|H<1>,1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])2	124.0165	1.310	4	124.0023	1.031	6	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|Co<6>,1|H<1>,1|N<3>,4|C<3>}	N(C[5a]C[5a,6a]N[5a])2	123.9740	0.071	2	124.0023	1.031	6	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.0688	0.238	13	122.0514	0.249	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.0651	0.574	41	122.0514	0.249	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<5>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	121.6270	0.000	2	122.0514	0.249	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.0810	0.000	2	122.0514	0.249	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|Co<4>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])2	122.6750	0.406	8	122.6750	0.165	8	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cr)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cr)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cr<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.2860	0.613	54	123.2916	0.778	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cr)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cr)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cr<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.3675	2.850	4	123.2916	0.778	58	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]F)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a]){1|F<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]F){1|Cu<4>,1|C<3>,1|N<2>,2|F<1>}	N(C[5a]C[5a,6a]N[5a])2	122.8746	1.318	8	122.8746	1.738	8	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	123.5510	0.000	1	123.5510	0.000	1	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cu<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.3761	0.910	14	122.3761	0.828	14	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.4571	0.335	28	122.3846	0.141	78	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.3440	0.393	50	122.3846	0.141	78	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a])	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])2	122.6325	0.185	2	122.6325	0.034	2	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	124.2460	0.000	1	124.2460	0.000	1	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]2)	125.2780	0.631	2	125.2780	0.398	2	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.1659	0.763	17	122.1659	0.583	17	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mg)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mg)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Mg<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.1442	0.669	40	123.1442	0.448	40	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Mn<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.0079	0.940	16	122.9654	0.609	24	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Mn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.8805	0.311	8	122.9654	0.609	24	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])2	121.8420	0.390	4	121.8061	0.578	12	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	121.8500	1.059	6	121.8061	0.578	12	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	121.6025	0.449	2	121.8061	0.578	12	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])	130.7140	0.000	1	130.7140	0.000	1	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	119.1825	0.410	6	119.1825	0.168	6	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	124.3417	1.608	12	124.3417	2.585	12	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[5a]){1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|Ru<6>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])2	124.2619	0.350	7	124.2619	0.123	7	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Sn<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.4744	0.623	31	124.2668	1.903	87	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Sn<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.9431	0.565	24	124.2668	1.903	87	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Sn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	125.2773	1.705	32	124.2668	1.903	87	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ti)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ti)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ti<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.4664	0.527	7	123.1643	0.289	15	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ti)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ti)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ti<7>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.8999	0.412	8	123.1643	0.289	15	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]V)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]V)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|V<5>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	122.8900	0.330	23	122.8900	0.109	23	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	122.2780	0.082	2	122.2780	0.007	2	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.3893	0.490	4	123.2274	0.379	40	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	123.0510	0.456	32	123.2274	0.379	40	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<4>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	124.4762	0.303	4	123.2274	0.379	40	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zr)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zr)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zr<8>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])2	121.2537	1.523	8	121.2537	2.320	8	122.9513	1.780	549	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Al)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Al)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Al<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	119.2182	0.197	4	119.2182	0.039	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	119.3877	0.445	4	119.3877	0.198	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	122.3427	0.132	4	122.3427	0.017	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.4445	0.562	2	122.4445	0.316	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cu)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cu<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.8695	0.385	2	122.8695	0.149	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	122.8730	1.144	2	122.8730	1.309	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	121.8700	0.467	2	120.9183	0.670	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	121.1220	0.571	6	120.9183	0.670	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.0085	0.723	2	120.9183	0.670	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.2655	0.657	2	120.9183	0.670	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	128.0720	0.040	2	123.3594	7.973	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.4169	1.955	10	123.3594	7.973	12	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]2)	122.3670	0.817	2	122.3670	0.668	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.0620	0.322	2	120.5736	0.413	5	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.6105	0.346	2	120.5736	0.413	5	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Li)(NC[6]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Li<5>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	121.5230	0.000	1	120.5736	0.413	5	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Mn<6>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	119.3545	0.677	2	119.6870	0.440	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Mn)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Mn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.0195	0.648	2	119.6870	0.440	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.6210	0.000	1	120.6210	0.000	1	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Os)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Os)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Os<6>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.9790	1.884	2	120.9790	3.548	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	121.4380	0.000	1	121.4380	0.000	1	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pt)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pt<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.5034	0.384	7	122.5034	0.148	7	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Re)(NC[6]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Re<6>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	120.8730	0.000	1	120.8730	0.000	1	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.2352	0.399	6	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	121.8430	0.569	20	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<7>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.6980	0.557	8	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<8>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.5122	0.609	4	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<9>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	122.5515	0.559	2	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ru)(NC[6]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ru<7>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	123.2790	0.000	1	122.2021	0.422	41	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Sn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	123.5190	0.119	2	123.5190	0.014	2	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<6>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	119.2660	0.932	2	119.6302	0.493	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[6])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[6]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6]C[6]N[6])	119.9945	0.284	2	119.6302	0.493	4	121.7510	2.553	112	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]Co)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<5>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	122.0650	0.000	2	121.8610	1.095	8	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]Co)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	121.7930	1.229	6	121.8610	1.095	8	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	123.6050	0.000	1	123.6050	0.000	1	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	124.1302	0.722	6	123.1943	1.811	23	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	123.3560	0.000	1	123.1943	1.811	23	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	122.9701	1.529	13	123.1943	1.811	23	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	121.9630	0.242	2	123.1943	1.811	23	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	122.7960	0.000	1	123.1943	1.811	23	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC[6a]){1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]O){1|C<3>,1|N<2>,1|O<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	120.0730	0.051	2	120.0730	0.003	2	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	132.0010	1.321	8	132.1152	1.645	9	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ir)(NC[6a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ir<7>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	133.0290	0.000	1	132.1152	1.645	9	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]Ni)(NC[6a]){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<3>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	120.4320	0.331	2	120.4320	0.110	2	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]Pd)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	123.1940	0.000	1	123.1940	0.000	1	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])	122.6960	0.000	1	122.6960	0.000	1	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[6a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(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[5a]Zn)(NC[6a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)	122.3210	0.851	4	122.3210	0.724	4	124.2585	15.477	51	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(NCH)	122.7435	0.019	2	122.7435	0.000	2	122.7435	0.000	2	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N){1|Co<6>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])2	122.1265	0.561	4	122.1265	0.315	4	122.9398	1.129	24	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N){1|Sn<4>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])2	122.6130	0.381	16	123.1024	1.150	20	122.9398	1.129	24	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Sn)(NC[5a]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]N){1|Sn<6>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a,6a]N[5a])2	125.0600	0.416	4	123.1024	1.150	20	122.9398	1.129	24	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-3:N-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Fe)(NC[5a])	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Fe)(NC[5a]){1|N<2>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N){1|Fe<6>,1|N<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a,6a]N[5a])2	123.3485	0.146	2	123.3485	0.021	2	123.3485	0.021	2	123.2225	7.073	834	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,5a]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,5a]C[5a,6a])(CC3)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(NC){1|H<1>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	N(C[5a]C[5a,5a]C[5a,6a])(CC3)	137.3690	0.000	1	137.3690	0.000	1	137.3690	0.000	1	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,5a]-3:C[5a,6a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[3x6]-4:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6])	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,5a]C[5a,6a])(C[3x6]C[6,6]3)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(NC[3x6]){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]N)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	N(C[5a]C[5a,5a]C[5a,6a])(C[3x6]C[6,6]3)	119.9100	0.000	1	119.9100	0.000	1	119.9100	0.000	1	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]C[5a])(CC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]N)(C[6a]C[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a,6a]C[5a])(CC3)	135.8530	0.000	1	135.8530	0.000	1	135.8530	0.000	1	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:C[5a]-3:N-2:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NS)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NS){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]N){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	125.2900	0.000	1	125.2900	0.000	1	125.2900	0.000	1	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(CCHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(NC){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|C<3>,1|N<2>,3|H<1>}	N(C[5a]C[5a,6a]N[5a])(CCHH)	125.0072	0.404	4	125.0072	0.163	4	125.0072	0.163	4	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Cd<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	120.7032	0.604	6	120.7032	0.365	6	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	123.6920	0.596	4	123.6920	0.355	4	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Co)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Co<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]O)	121.7600	0.000	2	121.7600	0.000	2	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Fe)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Fe<6>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]N)	124.2167	0.665	4	124.2167	0.443	4	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]O)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ni)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]O)	122.4480	0.197	2	122.4480	0.039	2	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:4:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Zn)(NC[5]){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Zn<4>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5]C[5,6a]N[5]C)	119.6640	0.788	2	119.6640	0.620	2	122.1799	2.993	20	123.6446	17.101	28	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:3:2:	3:3:3:	3:5:	C[5a,6a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:P-5:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ca)(NP)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H)	N(C[5a]C[5a,6a]N[5a])(PC[6a]2CaO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Ca)(NP){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]H){1|Ca<10>,1|C<3>,1|N<2>,2|H<1>}	N(C[5a]C[5a,6a]N[5a])(PC[6a]2CaO)	120.4030	0.410	2	120.4030	0.168	2	120.4030	0.168	2	120.4030	0.168	2	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a,6a]	N	3:4:2:	3:3:3:	3:3:	C[5a,6a]-3:N[5a]-4:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd2)(NC[5a])	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]C)	N(C[5a]C[5a,6a]N[5a])2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]Cd2)(NC[5a]){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]C){2|Cd<8>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N(C[5a]C[5a,6a]N[5a])2	122.3162	0.638	4	122.3162	0.407	4	122.3162	0.407	4	122.3162	0.407	4	123.4790	8.944	924	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:1:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN){1|N<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	N(C[5a]C[5a]S[5a])(NC[6a])	125.5090	0.008	2	125.5090	0.000	2	125.5090	0.000	2	125.5090	0.000	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]Cl)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(Cl)	N(C[5a]C[5a]N[5a])(NC[5a]O)	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	122.6200	6.889	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:1:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.4760	0.000	1	124.4760	0.000	1	124.4760	0.000	1	122.6200	6.889	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NC[5a])	130.4019	2.772	16	130.4019	7.684	16	130.4019	7.684	16	130.6060	7.912	17	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(OC[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	133.8710	0.000	1	133.8710	0.000	1	133.8710	0.000	1	130.6060	7.912	17	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	N(C[5a]C[5a]N[5a])(NOO)	119.0600	0.272	2	119.0600	0.074	2	119.0600	0.074	2	120.6663	7.778	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(NC){1|C<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(SS){1|C<3>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	120.6663	7.778	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	125.3470	0.000	1	125.3470	0.000	1	125.3470	0.000	1	131.6900	12.937	5	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCH)	N(C[5a]C[5a]N[5a])(NC[5a])	132.4380	0.000	1	132.4380	0.000	1	133.2757	0.485	4	131.6900	12.937	5	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NCN)	N(C[5a]C[5a]N[5a])(NC[5a])	134.1230	0.000	1	134.1230	0.000	1	133.2757	0.485	4	131.6900	12.937	5	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NC[6a]H)	N(C[5a]C[5a]N[5a])(NC[5a])	133.4030	0.000	1	133.4030	0.000	1	133.2757	0.485	4	131.6900	12.937	5	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a])	133.1390	0.000	1	133.1390	0.000	1	133.2757	0.485	4	131.6900	12.937	5	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CNN)	N(C[5a]C[5a]N[5a])(NOO)	119.5647	0.508	3	119.5647	0.259	3	119.5647	0.259	3	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|H<1>,1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)	118.8270	0.000	1	119.5708	0.310	4	119.5708	0.310	4	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)	120.0670	0.000	1	119.5708	0.310	4	119.5708	0.310	4	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(C[5]N[5]2){2|N<2>}	N(C[5a]C[5a]N[5a])(NOO)	119.6945	0.316	2	119.5708	0.310	4	119.5708	0.310	4	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(NHN)	N(C[5a]C[5a]N[5a])(NC[5a]O)	123.5570	0.000	1	123.5570	0.000	1	123.5570	0.000	1	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:N[6]-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2)	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]N[6])(N[5a]O[5a])(NN){2|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(N[6]C[6]2){2|C<4>,4|H<1>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	122.5630	0.000	1	122.5630	0.000	1	122.5630	0.000	1	120.3441	2.614	9	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:4:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CFNN)	N(C[5a]C[5a]N[5a])(NC[5a])	132.8090	0.000	1	132.8090	0.000	1	132.0495	1.154	2	130.1177	11.773	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:4:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	N(C[5a]C[5a]N[5a])(NC[5a])	131.2900	0.000	1	131.2900	0.000	1	132.0495	1.154	2	130.1177	11.773	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:4:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<3>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<3>}	N(C[5a]C[5a]S[5a])(NC[6a])	126.2540	0.000	1	126.2540	0.000	1	126.2540	0.000	1	130.1177	11.773	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:4:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]N[5a]C)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]N[5a])(NC[5a]O)	120.6750	0.000	1	120.6750	0.000	1	120.6750	0.000	1	120.6883	0.136	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:2:4:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	N(C[5a]C[5a]S[5a])(NC[6a]H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(NN){1|N<2>}	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<2>}	N(C[5a]C[5a]S[5a])(NC[6a]H)	120.6950	0.522	2	120.6950	0.272	2	120.6950	0.272	2	120.6883	0.136	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	122.2290	0.000	1	122.2290	0.000	1	122.2290	0.000	1	122.2290	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5])	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5]){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	128.8890	0.000	1	128.8890	0.000	1	128.8890	0.000	1	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	124.8990	0.000	1	124.8990	0.000	1	129.9042	8.765	5	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCO)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|Ir<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|Ir<6>,1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(CCO)	129.7590	0.000	1	129.7590	0.000	1	129.9042	8.765	5	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	132.0105	0.484	2	132.0105	0.235	2	129.9042	8.765	5	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|H<1>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	130.8420	0.000	1	130.8420	0.000	1	129.9042	8.765	5	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a]){2|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	124.4810	0.000	1	124.4810	0.000	1	124.4810	0.000	1	128.9844	9.930	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:P-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(PC[6a]3)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H){2|C<3>}	N(C[5a]C[5a]N[5a])(PC[6a]3)	124.5985	0.319	2	124.5985	0.102	2	124.5985	0.102	2	124.7797	2.701	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS){1|C<4>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	123.8927	0.959	3	123.8927	0.919	3	123.8927	0.919	3	124.7797	2.701	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:1:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	N(C[5a]C[5a]S[5a])(CCHH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	N(C[5a]C[5a]S[5a])(CCHH)	127.8030	0.000	1	127.8030	0.000	1	127.8030	0.000	1	124.7797	2.701	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:1:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:H-1:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NH){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(H)	129.4080	0.000	1	129.4080	0.000	1	129.4080	0.000	1	129.4080	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|H<1>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	136.3230	0.000	1	129.9266	33.172	5	127.4898	25.110	9	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|H<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	129.0563	6.131	3	129.9266	33.172	5	127.4898	25.110	9	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a])	126.1410	0.000	1	129.9266	33.172	5	127.4898	25.110	9	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<1>,2|N<2>}	N(C[5a]C[5a]N[5a])(NN)	124.4417	0.833	3	124.4438	0.462	4	127.4898	25.110	9	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|O<2>,2|N<2>}	N(C[5a]C[5a]N[5a])(NN)	124.4500	0.000	1	124.4438	0.462	4	127.4898	25.110	9	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]N[5a]2)(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]N)(N[5a]N[5a]2)(N[5a]O[5a]){2|C<3>}	N(C[5a]C[5a]N[5a])(NN)	124.0190	0.000	1	124.0190	0.000	1	124.0190	0.000	1	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NN){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(NC[6a])	123.8320	0.000	1	123.8320	0.000	1	123.8320	0.000	1	126.8417	22.169	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN)	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[5])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	C[5a](C[5]N[5]O[5])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)	121.2350	0.000	1	121.2350	0.000	1	121.2350	0.000	1	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NC[6a]){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(C[6a]N[6a]2)	125.4000	0.000	1	125.4000	0.000	1	125.4000	0.000	1	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a]O)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NC[5a]O)	122.5800	0.000	1	122.5800	0.000	1	120.7535	0.718	12	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>,1|N<3>}	N(C[5a]C[5a]N[5a])(NOO)	120.3190	0.417	2	120.6452	0.432	10	120.7535	0.718	12	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,2|N<2>}	N(C[5a]C[5a]N[5a])(NOO)	121.2010	0.000	1	120.6452	0.432	10	120.7535	0.718	12	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)	120.6590	0.730	7	120.6452	0.432	10	120.7535	0.718	12	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]C[5a]N[5a])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]N)(N[5a]O[5a]){1|C<3>,1|N<2>}	N(C[5a]C[5a]N[5a])(NOO)	120.0100	0.000	1	120.0100	0.000	1	120.7535	0.718	12	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<2>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)	123.3602	4.909	6	122.8860	21.656	7	122.8860	21.656	7	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN)	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]C[6])(N[5a]O[5a])(NN){1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]N[5a]N)(N[5a]O[5a]){1|N<3>,1|O<2>}	N(C[5a]C[5a]N[5a])(NOO)	120.0410	0.000	1	122.8860	21.656	7	122.8860	21.656	7	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC){2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]N)(CN){1|O<2>,2|C<3>}	N(C[5a]C[5a]O[5a])(CC[6a]H)	128.1050	0.482	2	128.1050	0.233	2	127.5907	0.910	3	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN)	N(C[5a]C[5a]O[5a])(CC[6a]Cl)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(NC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN){1|C<4>}	N(C[5a]C[5a]O[5a])(CC[6a]Cl)	126.5620	0.000	1	126.5620	0.000	1	127.5907	0.910	3	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]O[5a])(CCN)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC){3|C<3>}	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(CCN)	131.2030	0.000	1	131.2030	0.000	1	130.6360	0.643	2	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C-3:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC)	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a])	N(C[5a]C[5a]O[5a])(CCO)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(NC){3|C<3>}	C[5a](C[5a]O[5a]N)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(CCO)	130.0690	0.000	1	130.0690	0.000	1	130.6360	0.643	2	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	123.3610	0.181	2	123.3610	0.033	2	123.6397	0.322	9	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	123.7193	0.625	7	123.7193	0.391	7	123.6397	0.322	9	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CN){1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.3190	0.128	3	124.3190	0.016	3	124.5285	0.296	6	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.4820	0.000	1	124.4820	0.000	1	124.5285	0.296	6	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<3>}	N(C[5a]C[5a]S[5a])(CHN)	124.8660	1.041	2	124.8660	1.083	2	124.5285	0.296	6	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|H<1>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	127.0240	0.000	1	127.0240	0.000	1	127.0240	0.000	1	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-2:	C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]N[5a])(NC[6a]){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]O)(C[5a]S[5a]N)(CN){1|C<4>}	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])	129.8390	0.000	1	129.8390	0.000	1	129.8390	0.000	1	123.6445	10.870	43	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:P-4:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN)	N(C[5a]C[5a]S[5a])(PC[6a]3)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NP){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CN){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(PC[6a]3)	124.5670	0.000	1	124.5670	0.000	1	124.5670	0.000	1	124.2680	0.179	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:2:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a])	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6]){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a]){1|C<3>,1|H<1>,1|N<2>}	N(C[5a]C[5a]S[5a])(C[6]C[6]2H)	123.9690	0.000	1	123.9690	0.000	1	123.9690	0.000	1	124.2680	0.179	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:1:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:O-1:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]S[5a])(O)	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(NO){1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(C[6a]C[6a]2){1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N(C[5a]C[5a]S[5a])(O)	124.9050	0.000	1	124.9050	0.000	1	124.9050	0.000	1	124.9050	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NN){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(NN)	127.5150	0.000	1	127.5150	0.000	1	127.5150	0.000	1	126.1470	1.684	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C)	N(C[5a]C[5a]S[5a])(OH)	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(NO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(CC[6a]C){1|H<1>,2|C<3>}	N(C[5a]C[5a]S[5a])(OH)	124.9330	0.000	1	124.9330	0.000	1	124.9330	0.000	1	126.1470	1.684	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:O-2:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C)	N(C[5a]C[5a]S[5a])(OH)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NO){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C){1|C<3>}	N(C[5a]C[5a]S[5a])(OH)	125.9930	0.000	1	125.9930	0.000	1	125.9930	0.000	1	126.1470	1.684	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(CCC){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.6910	0.000	1	120.6910	0.000	1	120.6930	0.000	2	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(NC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CCC){1|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	120.6950	0.000	1	120.6950	0.000	1	120.6930	0.000	2	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NC){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2){1|H<1>,2|F<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(CC[6a]H)	128.4325	0.804	2	128.4325	0.646	2	128.3610	0.339	3	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CHN)	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(NC){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(C[6a]C[6a]2){1|H<1>,2|F<1>,4|C<3>}	N(C[5a]C[5a]O[5a])(CHN)	128.2180	0.000	1	128.2180	0.000	1	128.3610	0.339	3	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N)	N(C[5a]C[5a]O[5a])(CNS)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(CC[6a]N){2|C<3>}	N(C[5a]C[5a]O[5a])(CNS)	133.6180	0.000	1	133.6180	0.000	1	133.6180	0.000	1	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]O[5a])(CCH)	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(NC){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(CCH)	130.7760	0.000	1	130.7760	0.000	1	130.7760	0.000	1	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	126.3915	0.858	2	126.3915	0.736	2	125.9865	0.643	15	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CC[6a]O){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.0740	0.000	1	124.0740	0.000	1	125.9865	0.643	15	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){1|C<3>,1|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	126.8660	0.000	1	126.0183	0.370	11	125.9865	0.643	15	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(CNO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	125.9335	0.569	10	126.0183	0.370	11	125.9865	0.643	15	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(NC){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]N)(COO){2|C<4>,2|H<1>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	126.7400	0.000	1	126.7400	0.000	1	125.9865	0.643	15	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]S[5])(C[5a]S[5a]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(NC[6a]){1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]S[5])(C[5a]S[5a]N){1|H<1>,1|O<1>,4|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	123.2930	0.000	1	123.2930	0.000	1	123.2930	0.000	1	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(CNO){1|C<4>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	125.0930	0.000	1	125.0930	0.000	1	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<2>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	124.6166	1.076	15	124.7829	1.235	17	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[5a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|N<3>}	N(C[5a]C[5a]S[5a])(CC[5a]H)	126.0305	0.114	2	124.7829	1.235	17	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(CC[6a]H)	124.7130	0.566	2	124.7130	0.320	2	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(CHN)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(CHN)	124.8295	2.065	2	124.8295	4.266	2	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	N(C[5a]C[5a]S[5a])(CCO)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	N(C[5a]C[5a]S[5a])(CCO)	128.0970	0.000	1	128.0970	0.000	1	124.9385	1.585	23	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]N)(CC[6a]O){3|C<3>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	123.2290	0.000	1	123.2290	0.000	1	132.4375	37.697	4	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:3:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	N(C[5a]C[5a]S[5a])(C[6a]C[6a]2)	135.5070	0.122	3	135.5070	0.015	3	132.4375	37.697	4	126.1458	10.398	50	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:4:	C[5a]-3:O[5a]-2:N-2:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(NS)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]O[5a]N)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(NS){1|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]O[5a]N){1|N<3>,1|O<1>,3|C<3>}	N(C[5a]C[5a]O[5a])(SC[6a]OO)	128.0090	0.000	1	128.0090	0.000	1	128.0090	0.000	1	127.1185	1.586	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:3:	3:4:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:P-4:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO)	N(C[5a]C[5a]S[5a])(PC[6a]3)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(NP){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]N)(COO){1|C<3>}	N(C[5a]C[5a]S[5a])(PC[6a]3)	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	127.1185	1.586	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:4:	3:3:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(NC[6a]){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	123.3910	0.734	2	123.3910	0.539	2	123.3910	0.539	2	127.9971	6.020	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:4:	3:3:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(CC[6a]H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NC){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(CC[6a]H)	129.0207	0.988	9	129.0207	0.975	9	129.0207	0.975	9	127.9971	6.020	11	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:3:4:	3:4:	C[5a]-3:O[5a]-2:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NS)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(NS){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	N(C[5a]C[5a]O[5a])(SC[6a]OO)	133.3000	1.030	2	133.3000	1.060	2	133.3000	1.060	2	133.3000	1.060	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:2:2:	3:4:2:	3:2:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:C[3]-4:N[5a]-2:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN)	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a])	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](C[5a]N[5a]C[3])(N[5a]O[5a])(NN){1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]N)(C[3]C[3]2H)(N[5a]O[5a]){4|H<1>}	N(C[5a]C[5a]N[5a])(NC[5a])	134.8240	0.000	1	134.8240	0.000	1	134.8240	0.000	1	134.8240	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	N(C[5a]C[5a]2)(O)	125.8550	0.000	1	125.8550	0.000	1	125.8550	0.000	1	125.8550	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]H)2(NN){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(NC[6a])	136.5660	0.000	1	136.5660	0.000	1	136.5660	0.000	1	132.9590	27.134	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN){1|C<4>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	126.9870	0.000	1	126.9870	0.000	1	131.1555	34.753	2	132.9590	27.134	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	N(C[5a]C[5a]N[5a])(NC[6a])	135.3240	0.000	1	135.3240	0.000	1	131.1555	34.753	2	132.9590	27.134	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(Cl)	N(C[5a]C[5a]2)(CC[6a]H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(Cl){2|H<1>}	N(C[5a]C[5a]2)(CC[6a]H)	124.2000	0.000	1	124.2000	0.000	1	124.2000	0.000	1	125.6075	3.962	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	N(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a]){1|H<1>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|Br<1>,1|H<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)	127.0150	0.000	1	127.0150	0.000	1	127.0150	0.000	1	125.6075	3.962	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]N)(NC[6a]){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(NC[6]){1|C<3>,1|N<2>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	127.7780	0.000	1	127.7780	0.000	1	127.7780	0.000	1	133.0725	56.063	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:2:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN)	N(C[5a]C[5a]N[5a])(CHN)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(CN){1|C<4>}	N(C[5a]C[5a]N[5a])(CHN)	138.3670	0.000	1	138.3670	0.000	1	138.3670	0.000	1	133.0725	56.063	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O)	N(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH){1|N<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]O){1|N<3>,1|S<4>}	N(C[5a]C[5a]2)(H)	122.4300	0.000	1	122.4300	0.000	1	122.4300	0.000	1	125.7970	5.151	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:1:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N(C[5a]N[5a,6a]C[5a])(O)	127.3250	0.000	1	126.9193	0.169	3	126.9193	0.169	3	125.7970	5.151	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:1:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:O-1:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(O)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NO){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(O)	126.7165	0.303	2	126.9193	0.169	3	126.9193	0.169	3	125.7970	5.151	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN)	N(C[5a]C[5a]2)(NSi)	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN){1|Si<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(NSiN){2|Si<4>}	N(C[5a]C[5a]2)(NSi)	124.8585	0.005	2	124.8585	0.000	2	124.8585	0.000	2	124.8585	0.000	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO)	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(NC){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(COO){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(CN[5a]N)	130.9300	0.000	1	130.9300	0.000	1	130.9300	0.000	1	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NC)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(NC){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]C)	127.4580	0.000	1	127.4580	0.000	1	127.4580	0.000	1	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(NC[6a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(NC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(C[5]C[5]S[5]){1|O<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	117.3865	0.339	2	117.3865	0.115	2	117.3865	0.115	2	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	N(C[5a]C[5a]N[5a])(CHO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	N(C[5a]C[5a]N[5a])(CHO)	137.0200	0.000	1	137.0200	0.000	1	136.0380	0.763	3	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO)	N(C[5a]C[5a]N[5a])(CNO)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(COO){1|C<4>}	N(C[5a]C[5a]N[5a])(CNO)	135.5470	0.281	2	135.5470	0.079	2	136.0380	0.763	3	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO)	N(C[5a]C[5a]N[5a])(CN[6]C)	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(NC){1|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CN[6]C)	137.1850	0.000	1	137.1850	0.000	1	137.1850	0.000	1	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO)	N(C[5a]C[5a]N[5a])(NOO)	C[5a](C[5a]N[5a]N)(N[5a]N[5a]H)(NN)	C[5a](C[5a]N[5a]N)(N[5a]N[5a])(NOO){1|H<1>}	N(C[5a]C[5a]N[5a])(NOO)	125.4210	0.000	1	125.4210	0.000	1	125.4210	0.000	1	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC[5a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC[5a]H)	139.0640	0.694	2	139.0640	0.482	2	138.8647	0.360	3	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(CC[6a]H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(CC[6a]H)	138.4660	0.000	1	138.4660	0.000	1	138.8647	0.360	3	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:3:	N[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C[6]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6])	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC[6]){1|O<2>,4|C<3>}	C[5a](C[5a]N[5a,6a]N)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]N[5a,6a]C[5a])(C[6]C[6]2)	126.7780	0.000	1	126.7780	0.000	1	126.7780	0.000	1	131.3272	61.090	13	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:4:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:S-4:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NS)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(NS){5|C<3>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(SC[6a]OO)	127.1670	0.000	1	127.1670	0.000	1	127.1670	0.000	1	126.6765	29.483	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO)	N(C[5a]C[5a]2)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS){1|C<3>}	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	N(C[5a]C[5a]2)(SC[6a]OO)	120.9270	0.000	1	120.9270	0.000	1	120.9270	0.000	1	126.6765	29.483	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:4:	N[5,5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(C[6a]C[6a]2)	N(C[5a]N[5,5a]C[5a])(CC3)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[6a]N[5a])(NC){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]N[5,5a]N)(N[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]N[5,5a]C[5a])(CC3)	129.4230	0.000	1	129.4230	0.000	1	129.4230	0.000	1	126.6765	29.483	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:4:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:C-4:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2)	N(C[5a]N[5a,5a]C[5a])(CC3)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(NC){4|C<3>}	C[5a](C[5a]N[5a,5a]N)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	N(C[5a]N[5a,5a]C[5a])(CC3)	123.3415	0.114	2	123.3415	0.013	2	123.3415	0.013	2	126.6765	29.483	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:3:	3:4:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:C[6]-4:	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6])	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	C[5a](N[5a]C[5a]C[6])(C[5a]O[5a]C)(NC[6]){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]N[5a]N)(O[5a]C[5a])(CC[6a]H){1|C<4>,1|O<1>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	135.8590	0.000	1	135.8590	0.000	1	135.8590	0.000	1	126.6765	29.483	6	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:O-1:	C[5a](C[5a]N[5a]C)2(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)2(NO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(O)	127.2825	7.241	2	127.2825	52.439	2	127.2825	52.439	2	127.2825	52.439	2	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3)	N(C[5a]C[5a]2)(NC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(NC[5a])	126.2365	0.209	2	126.2365	0.044	2	132.0420	7.786	13	130.6775	19.716	15	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(NC[6a])	132.9080	0.338	2	132.9080	0.114	2	132.0420	7.786	13	130.6775	19.716	15	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)2(NN){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	N(C[5a]C[5a]2)(NC[6a])	132.7998	0.542	6	133.1397	1.691	9	132.0420	7.786	13	130.6775	19.716	15	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)2(NN){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){2|C<4>}	N(C[5a]C[5a]2)(NC[6a])	133.8193	2.234	3	133.1397	1.691	9	132.0420	7.786	13	130.6775	19.716	15	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(NN)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CH3){1|C<4>}	N(C[5a]C[5a]2)(NC[6a])	121.8080	1.022	2	121.8080	1.045	2	121.8080	1.045	2	130.6775	19.716	15	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	N(C[5a]C[5a]2)(CC[6a]C)	121.8650	0.059	2	121.8650	0.004	2	121.8650	0.004	2	126.8929	44.291	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a]Cu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N(C[5a]C[5a]2)(NC[6a]Cu)	125.1785	0.080	2	125.1785	0.006	2	124.1148	1.515	4	126.8929	44.291	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	N(C[5a]C[5a]2)(NC[6a]Zn)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN){1|C<3>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	N(C[5a]C[5a]2)(NC[6a]Zn)	123.0510	0.116	2	123.0510	0.013	2	124.1148	1.515	4	126.8929	44.291	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:2:4:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO)	N(C[5a]C[5a]N[5a])(CHN)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]C)(NC){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CHN)	137.4770	0.089	2	137.4770	0.008	2	137.4770	0.008	2	126.8929	44.291	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	120.7330	0.000	1	120.7330	0.000	1	120.9030	0.238	5	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	120.9455	0.552	4	120.9455	0.305	4	120.9030	0.238	5	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN){2|C<4>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|C<4>}	N(C[5a]C[5a]2)(NC[6a])	131.0710	0.000	1	131.0710	0.000	1	131.0710	0.000	1	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]H)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]H)2(NN){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	N(C[5a]C[5a]2)(NC[6a])	119.0740	0.000	1	119.0740	0.000	1	119.0740	0.000	1	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	N(C[5a]C[5a]N[5a])(NC[6a])	133.9580	0.000	1	133.9580	0.000	1	126.8757	2.462	27	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	126.6543	0.660	20	126.6033	0.477	26	126.8757	2.462	27	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>,1|N<2>}	N(C[5a]C[5a]N[5a])(NC[6a])	126.8620	0.787	3	126.6033	0.477	26	126.8757	2.462	27	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){2|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	126.0050	0.739	3	126.6033	0.477	26	126.8757	2.462	27	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H)	N(C[5a]N[5a,5a]C[5a])(NC[6a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|B<4>,1|N<2>}	N(C[5a]N[5a,5a]C[5a])(NC[6a])	124.4090	0.000	1	124.4090	0.000	1	130.1804	17.911	5	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	N(C[5a]N[5a,5a]C[5a])(NC[6a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	N(C[5a]N[5a,5a]C[5a])(NC[6a])	130.0750	0.789	3	130.0750	0.622	3	130.1804	17.911	5	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(NN)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	N(C[5a]N[5a,5a]C[5a])(NC[6a])	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(NN){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	N(C[5a]N[5a,5a]C[5a])(NC[6a])	136.2680	0.000	1	136.2680	0.000	1	130.1804	17.911	5	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NN){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	135.2810	0.000	1	135.2810	0.000	1	135.2810	0.000	1	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:2:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N-2:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NN)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	N(C[5a]C[5a]N[5a])(NC[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NN){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	N(C[5a]C[5a]N[5a])(NC[5a])	136.9550	0.000	1	136.9550	0.000	1	136.9550	0.000	1	126.9132	15.506	41	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	N(C[5a]C[5a,6a]C[5a])(C[5]O[5]S[5])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5]){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[5]O[5]S[5])	129.7290	0.000	1	129.7290	0.000	1	129.7290	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a])	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br)	N(C[5a]C[5a]2)(C[6a]C[6a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a]){1|H<1>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br){1|H<1>}	N(C[5a]C[5a]2)(C[6a]C[6a]2)	122.5070	0.000	1	122.5070	0.000	1	122.5070	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	N(C[5a]C[5a]2)(CC[6a]H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|Cl<1>}	N(C[5a]C[5a]2)(CC[6a]H)	132.2690	0.000	1	132.2690	0.000	1	132.2690	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5]C[5,6a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5]){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5]C[5,6a]C[5])(C[5a]C[5a]2)	125.7980	0.000	1	125.7980	0.000	1	125.7980	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CCH)	129.3900	0.000	1	129.3900	0.000	1	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[5]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[5]H)	128.9610	0.000	1	128.9610	0.000	1	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[5a]H)	129.1991	0.745	11	129.1991	0.555	11	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6]H)	130.9220	0.000	1	130.9220	0.000	1	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6a]H)	129.1576	0.715	99	129.1576	0.512	99	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O)	N(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(O){2|C<3>,2|C<4>}	N(C[5a]C[5a]2)(CC[6a]O)	121.9600	0.000	1	121.9600	0.000	1	129.1143	0.978	114	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(CC[6a]2)	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(NC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(Br){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]2)	133.8175	0.842	2	133.8175	0.709	2	133.8175	0.709	2	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	123.6830	0.098	2	123.6830	0.010	2	127.2103	34.408	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5])	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5]){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	130.7375	7.311	2	130.7375	53.447	2	127.2103	34.408	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	132.2440	0.114	3	132.2440	0.013	3	133.6482	7.896	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCS)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	N(C[5a]C[5a]N[5a])(CCS)	137.8610	0.000	1	137.8610	0.000	1	133.6482	7.896	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	123.5044	0.578	7	123.5044	0.334	7	123.5044	0.334	7	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.9370	0.000	1	132.9370	0.000	1	132.9370	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	N(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])	133.5710	0.000	1	133.5710	0.000	1	133.5710	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(NC[6a]){1|C<4>,1|S<1>}	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(O){1|C<4>,1|S<1>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	132.8960	0.000	1	132.8960	0.000	1	132.8960	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(CC[5a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[5a]H)	133.8660	0.000	1	133.8660	0.000	1	136.5863	3.566	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Br){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	137.4930	0.645	3	137.4930	0.416	3	136.5863	3.566	4	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Cl)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(Cl){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	137.7630	0.274	2	137.7630	0.075	2	137.7630	0.075	2	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(NC)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[5a]C[6a])	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(NC){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Mn<5>,1|C<3>}	N(C[5a]C[5a]N[5a])(CC[5a]C[6a])	116.2730	0.000	1	116.2730	0.000	1	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CCH)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CCH)	137.6030	0.000	1	137.6030	0.000	1	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[5a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[5a]H)	135.2880	0.000	1	134.7905	0.495	2	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[5a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[5a]H)	134.2930	0.000	1	134.7905	0.495	2	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	135.7180	1.249	9	135.1780	2.884	11	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	132.7480	1.390	2	135.1780	2.884	11	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	N(C[5a]C[5a]N[5a])(CHN)	132.9160	0.000	1	132.9160	0.000	1	133.9582	24.948	16	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	119.9060	0.000	1	119.9060	0.000	1	119.9060	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Fe<5>,1|C<3>}	N(C[5a]C[5a]N[5a])2	121.9876	0.286	8	121.9876	0.082	8	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	N(C[5a]C[5a]N[5a])2	120.8026	0.724	17	120.8026	0.524	17	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pd<4>,1|C<3>}	N(C[5a]C[5a]N[5a])2	122.0610	0.081	2	122.0610	0.006	2	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pt<4>,1|C<3>}	N(C[5a]C[5a]N[5a])2	123.0345	0.288	2	123.0345	0.083	2	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Zn<5>,1|C<3>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	121.7065	0.037	2	121.7065	0.001	2	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(NC[5a])	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(NC[5a]){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|Cu<4>}	N(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])	123.8740	0.000	1	123.8740	0.000	1	121.4695	0.976	32	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(NC[6a]Ir)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(NN){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ir<6>,1|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a]Ir)	128.1370	0.000	1	128.1370	0.000	1	128.1370	0.000	1	128.3743	19.318	194	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S-4:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	N(C[5a]C[5a]2)(SC[6a]OO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)	126.3950	0.000	1	126.3950	0.000	1	126.3950	0.000	1	132.1060	14.528	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC3)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H){2|C<3>,2|C<4>}	N(C[5a]C[5a]N[5a])(CC3)	134.2620	0.000	1	134.2620	0.000	1	134.2620	0.000	1	132.1060	14.528	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	N(C[5a]C[5a]N[5a])(CC3)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	N(C[5a]C[5a]N[5a])(CC3)	133.8890	0.000	1	133.8890	0.000	1	133.8890	0.000	1	132.1060	14.528	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:1:	3:4:	N[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:C-4:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(NC)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O)	N(C[5a]C[5a]N[5a])(CCCH)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]O)(NC){1|Rh<6>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(O){1|Rh<6>,3|C<3>}	N(C[5a]C[5a]N[5a])(CCCH)	133.8780	0.000	1	133.8780	0.000	1	133.8780	0.000	1	132.1060	14.528	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N-1:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS)	N(C[5a]C[5a,6a]C[5a])(N)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(N)	129.1440	0.641	4	129.1440	0.411	4	129.1440	0.411	4	129.1440	0.411	4	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.1783	1.201	10	120.1783	1.441	10	120.1783	1.441	10	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC[6a])	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC[6a]){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	119.2030	2.668	3	119.2030	7.117	3	119.2030	7.117	3	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a])	N(C[5a]C[5a,6a]C[5a])(NC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a]H)	128.7420	0.000	1	128.7420	0.000	1	128.9605	0.095	2	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:N-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS)	N(C[5a]C[5a,6a]C[5a])(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NCH)	129.1790	0.000	1	129.1790	0.000	1	128.9605	0.095	2	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(OCu)	N(C[5a]C[5a]2)(NC[6a]Cu)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(OCu){1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(NC[6a]Cu)	128.4915	0.080	2	128.4915	0.006	2	130.0213	3.153	4	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:N-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(OZn)	N(C[5a]C[5a]2)(NC[6a]Zn)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(OZn){1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(NC[6a]Zn)	131.5510	0.304	2	131.5510	0.092	2	130.0213	3.153	4	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN)	N(C[5a]C[5a]N[5a])(CHO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CN){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(CHO)	132.2580	0.000	1	132.2580	0.000	1	132.2580	0.000	1	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC[6a]){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	121.9410	0.000	1	121.9410	0.000	1	121.9410	0.000	1	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:C-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS)	N(C[5a]C[5a]N[5a])(CCS)	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(NC){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(SS){1|C<4>}	N(C[5a]C[5a]N[5a])(CCS)	140.7460	0.000	1	140.7460	0.000	1	140.7460	0.000	1	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:3:	N[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]N)(NC[6a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]N)(NC[6a])	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]N)(NC[6a]){4|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]N)(NC[6a]){4|C<3>}	N(C[5a]C[5a]N[5a])(C[6a]C[6a]2)	125.0705	7.647	2	125.0705	58.482	2	125.0705	58.482	2	124.2702	37.303	24	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:4:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C-4:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a])	N(C[5a]C[5a,6a]C[5a])(CC3)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(NC){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]N)(S[5a]C[5a,6a]){1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC3)	114.6960	0.000	1	114.6960	0.000	1	114.6960	0.000	1	129.9539	81.845	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:S-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS)	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a])	N(C[5a]C[5a]2)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)	128.5120	0.000	1	128.5120	0.000	1	128.5120	0.000	1	129.9539	81.845	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:2:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:S-4:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)	133.2938	7.078	5	133.2938	50.103	5	133.2938	50.103	5	129.9539	81.845	7	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:O-1:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH)	N(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NHH){1|H<1>}	N(C[5a]C[5a]2)(O)	130.1130	0.000	1	130.1130	0.000	1	130.1130	0.000	1	130.1130	0.000	1	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	120.1164	0.426	5	120.1164	0.181	5	120.6516	0.961	7	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	122.1030	0.000	1	122.1030	0.000	1	120.6516	0.961	7	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NN){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	121.8760	0.000	1	121.8760	0.000	1	120.6516	0.961	7	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NHS){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	129.4130	0.000	1	129.4130	0.000	1	129.4130	0.000	1	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(NC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,1|N<2>,1|N<3>}	N(C[5a]C[5a]2)(NC[5a])	127.7010	0.000	1	127.3060	0.312	2	127.3060	0.312	2	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH)	N(C[5a]C[5a]2)(NC[5a])	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NHH){1|C<4>,2|N<2>}	N(C[5a]C[5a]2)(NC[5a])	126.9110	0.000	1	127.3060	0.312	2	127.3060	0.312	2	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NN){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(NC[6a])	127.1750	0.000	1	127.1750	0.000	1	127.1750	0.000	1	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN){1|N<2>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(NN)	137.7520	0.000	1	138.5905	1.406	2	137.8750	1.808	5	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(NN){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|C<4>}	N(C[5a]C[5a]N[5a])(NN)	139.4290	0.000	1	138.5905	1.406	2	137.8750	1.808	5	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:2:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN)	C[5a](C[5a]N[5a]N)2(NOO)	N(C[5a]C[5a]N[5a])(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(NN){1|N<3>}	C[5a](C[5a]N[5a]N)2(NOO){1|N<3>}	N(C[5a]C[5a]N[5a])(NN)	137.3980	1.435	3	137.3980	2.059	3	137.8750	1.808	5	127.8210	58.801	16	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]N)(NC[6a]In){1|H<1>,3|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	119.3090	0.000	1	119.3090	0.000	1	119.3090	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	121.4140	0.000	1	122.3010	1.574	2	122.3010	1.574	2	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H){1|H<1>,1|N<3>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	123.1880	0.000	1	122.3010	1.574	2	122.3010	1.574	2	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H)	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(C[6a]C[6a,6a]2)(N[5a]C[5a,6a]H){6|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	131.4630	0.000	1	131.4630	0.000	1	131.4630	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(NC[6a]){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[5]C[5]N[5]){1|H<1>,1|O<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	120.3590	0.202	2	120.3590	0.041	2	120.3590	0.041	2	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]N)	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(NC[6a]){1|Ru<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]N){1|N<3>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	123.9530	0.000	1	123.9530	0.000	1	123.9530	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:C-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(NC){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(CC[6a]H)	119.6085	0.168	2	119.6085	0.028	2	119.6085	0.028	2	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a,6a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:C[6a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a])	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4])	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(NC[6a]){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5a,6a]C[4])(C[5a]C[5a,6a]N)(C[4]C[4]N[4]){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	N(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)	121.4020	0.000	1	121.4020	0.000	1	121.4020	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH)	N(C[5a]C[5a]2)(CC[6a]C)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(NC){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(NCH){1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(CC[6a]C)	133.6425	0.011	2	133.6425	0.000	2	133.6425	0.000	2	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:C-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C)	N(C[5a]C[5a]N[5a])(CCC)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(NC){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(NC[6a]C){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(CCC)	135.1840	0.000	1	135.1840	0.000	1	135.1840	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-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]Pt)(NC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CCN)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pt<4>,1|N<2>,2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CCN)	123.0075	0.548	4	123.0075	0.301	4	123.0992	0.217	6	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-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]Pt)(NC)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(CC[6a]N)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pt<4>,1|N<2>,2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]N)	123.2825	0.286	2	123.2825	0.082	2	123.0992	0.217	6	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	126.7580	0.000	1	127.0784	0.401	5	127.0784	0.401	5	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])(C[5]C[5]N[5])	127.1585	0.701	4	127.0784	0.401	5	127.0784	0.401	5	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ag)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ag)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ag<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	122.6563	0.841	6	122.6563	0.707	6	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Cu<3>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	122.9199	0.939	8	123.0992	0.846	10	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Cu)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	123.8165	0.384	2	123.0992	0.846	10	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	N(C[5a]C[5a]N[5a])2	124.7925	0.381	2	124.7925	0.145	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)(NC[5a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)(NC[5a]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ir<6>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	121.7018	0.831	4	121.7018	0.690	4	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ir)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ir<6>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	124.2545	0.653	2	124.2545	0.426	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ni)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ni<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	120.8640	0.218	4	120.8640	0.047	4	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pd)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pd)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pd<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	124.1540	0.953	2	124.1540	0.909	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC[5a])	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC[5a]){1|Br<1>,3|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pt<5>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	125.2650	0.410	2	125.2650	0.168	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC[5a])	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Pt)(NC[5a]){1|Cl<1>,3|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pt<5>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	122.2660	0.426	2	122.2660	0.181	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Re)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Re)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Re<6>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	123.3860	0.713	4	123.3860	0.508	4	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Rh)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Rh)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Rh<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	124.5187	1.018	8	124.3920	0.720	12	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Rh)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Rh)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Rh<6>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	124.1385	0.307	4	124.3920	0.720	12	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ru)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Ru)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ru<6>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	125.1425	2.989	2	125.1425	8.934	2	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Zn<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	123.3599	0.626	8	123.3599	0.392	8	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Zn)(NC[5a]){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Zn<4>,2|H<1>,3|C<3>}	N(C[5a]C[5a]N[5a])2	123.2754	0.698	16	123.2754	0.488	16	123.3484	1.587	76	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH)	N(C[5a]C[5a]N[5a])(CHN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCH){1|C<3>}	N(C[5a]C[5a]N[5a])(CHN)	132.7800	0.000	1	132.7800	0.000	1	132.7800	0.000	1	123.8057	7.475	101	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO)	N(C[5a]C[5a]2)(SC[6a]OO)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(NS){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(COO){1|C<3>}	N(C[5a]C[5a]2)(SC[6a]OO)	123.8810	0.000	1	123.8810	0.000	1	123.8810	0.000	1	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6])(NC[6])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]N)(C[6a]C[6a]2)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	C[5a](C[5a]C[5,5a]C[6a])(N[5a]C[5,5a]C[6])(NC[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	134.8180	0.000	1	134.8180	0.000	1	134.8180	0.000	1	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C-4:	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH)	N(C[5a]C[5a]N[5a])(CC3)	C[5a](C[5a]C[5a,5a]N)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NCH){2|C<3>,2|C<4>}	N(C[5a]C[5a]N[5a])(CC3)	135.2570	0.000	1	135.2570	0.000	1	135.2570	0.000	1	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(NS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)	120.4280	0.000	1	120.4280	0.000	1	121.4245	1.986	2	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:N-2:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:S-4:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	N(C[5a]C[5a]N[5a])(SC[6a]OO)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(NS){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]H){2|C<3>,2|H<1>}	N(C[5a]C[5a]N[5a])(SC[6a]OO)	122.4210	0.000	1	122.4210	0.000	1	121.4245	1.986	2	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	C[5a]-3:N[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:C-4:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(CC[6a]H)	N(C[5a]C[5a]N[5a])(CCCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(NC){1|C<3>,1|O<1>}	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(C[5a]C[5a]N[5a])(CCCH)	136.0650	0.044	2	136.0650	0.002	2	136.0650	0.002	2	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:3:	3:4:	N[5a]-3:C[5a]-3:N-2:	C[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:C[6]-4:	C[5a](N[5a]C[5a,5a]C[6])(C[5a]C[5a,5a]N)(NC[6])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H)	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	C[5a](N[5a]C[5a,5a]C[6])(C[5a]C[5a,5a]N)(NC[6]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(NC[6]H){2|C<3>,2|C<4>}	N(C[5a]C[5a]N[5a])(C[6]C[6]2H)	120.8350	0.000	1	120.8350	0.000	1	120.8350	0.000	1	128.7212	54.549	8	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:H-1:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO)	N(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(NH){1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(SC[6a]OO){1|C<3>}	N(C[5a]C[5a]2)(H)	125.1980	0.000	1	125.1980	0.000	1	125.1980	0.000	1	126.0543	24.087	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:O-1:	C[5a](C[5a]N[5a]C)2(NO)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3)	N(C[5a]C[5a]2)(O)	C[5a](C[5a]N[5a]C)2(NO){1|H<1>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3){1|C<4>}	N(C[5a]C[5a]2)(O)	126.4825	6.861	2	126.4825	47.074	2	126.4825	47.074	2	126.0543	24.087	3	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3)	N(C[5a]C[5a,6a]C[5a])(NC[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[5a])	119.9196	0.667	5	119.9196	0.445	5	120.0148	0.410	6	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN)	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3)	N(C[5a]C[5a,6a]C[5a])(NC[6a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(NN){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	N(C[5a]C[5a,6a]C[5a])(NC[6a])	120.4910	0.000	1	120.4910	0.000	1	120.0148	0.410	6	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN){2|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	N(C[5a]C[5a]2)(NC[6a])	121.0540	0.000	1	121.0540	0.000	1	120.3638	3.559	4	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)2(NN)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)2(NN){1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<4>}	N(C[5a]C[5a]2)(NC[6a])	120.1337	2.241	3	120.1337	5.021	3	120.3638	3.559	4	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]C)2(NN)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	N(C[5a]C[5a]2)(NC[6a])	C[5a](C[5a]N[5a]C)2(NN){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){1|C<4>,2|C<3>}	N(C[5a]C[5a]2)(NC[6a])	120.8420	0.685	6	120.8420	0.469	6	120.8420	0.469	6	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:2:	C[5a]-3:C[5a]-3:N-2:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:N-2:	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN)	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3)	N(C[5a]C[5a]2)(NSi)	C[5a](C[5a]N[5a]Si)(C[5a]N[5a]N)(NN){1|Si<4>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]N)(SiC3){1|N<3>}	N(C[5a]C[5a]2)(NSi)	128.1125	0.076	2	128.1125	0.006	2	128.1125	0.006	2	121.2678	7.209	18	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5]C[5,6a]C[5])(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC[5]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5]C[5,6a]C[5])(C[5a]C[5a]2)	124.0870	0.000	1	124.0870	0.000	1	124.0870	0.000	1	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CCH)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CCH)	122.2940	0.000	1	122.2940	0.000	1	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[5]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[5]H)	122.5240	0.000	1	122.5240	0.000	1	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[5a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[5a]H)	122.7071	0.757	11	122.7071	0.573	11	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6]H)	121.4090	0.000	1	121.4090	0.000	1	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6a]H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6a]H)	122.6447	0.729	98	122.6447	0.531	98	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	N(C[5a]C[5a]2)(CC[6a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(NC){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	N(C[5a]C[5a]2)(CC[6a]O)	129.2390	0.000	1	129.2390	0.000	1	122.6940	0.912	113	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5]-3:C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(NC[5]){1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>,1|N<2>}	N(C[5]C[5,6a]N[5])(C[5a]C[5a]N[5a])	124.4555	0.275	2	124.4555	0.076	2	124.4555	0.076	2	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH)	N(C[5a]C[5a]N[5a])(CC[6a]H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(NC){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH){1|C<3>}	N(C[5a]C[5a]N[5a])(CC[6a]H)	131.6190	0.000	1	131.6190	0.000	1	131.6190	0.000	1	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(NC[5a])	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CH3)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(NC[5a]){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CH3){1|Fe<6>,1|C<3>}	N(C[5a]C[5a]N[5a])2	121.4428	0.554	4	121.4428	0.306	4	120.7728	2.474	5	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	941	0:SP2_SP2_SP2	C[5a]	C[5a]	N	3:3:2:	3:3:4:	3:3:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(NC[5a])	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	N(C[5a]C[5a]N[5a])2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(NC[5a]){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|Ni<4>,1|C<3>}	N(C[5a]C[5a]N[5a])2	118.0930	0.000	1	118.0930	0.000	1	120.7728	2.474	5	122.7287	1.804	122	126.0702	22.646	786	124.6679	17.053	1729
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	I	3:2:1:	3:4:3:	3:	C[5,5a]-3:S[5a]-2:I-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I)	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I)	I(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]P[5])(S[5a]C[5a])(I){1|H<1>,1|S<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(P[5]C[5,5a]C[6a]S)(C[5a]S[5a]I){1|H<1>,4|C<3>}	I(C[5a]C[5,5a]S[5a])	129.4165	0.651	2	129.4165	0.424	2	129.4165	0.424	2	129.4165	0.424	2	128.4945	1.287	4	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	I	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:I-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5])	I(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(I){1|C<3>,1|I<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]I)(S[5]C[5]){1|C<3>,1|C<4>,1|I<1>}	I(C[5a]C[5,5a]N[5a])	127.5725	0.194	2	127.5725	0.038	2	127.5725	0.038	2	127.5725	0.038	2	128.4945	1.287	4	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	I	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6])	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|I<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6]){1|C<4>,1|I<1>,2|H<1>}	I(C[5a]C[5a,6]S[5a])	124.6205	0.715	2	126.5530	1.223	14	126.5530	1.223	14	126.5530	1.223	14	126.0112	2.331	18	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	I	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6])	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|C<4>,1|O<2>,1|P<3>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6]){1|C<4>,1|P<3>,2|H<1>}	I(C[5a]C[5a,6]S[5a])	127.0725	1.114	2	126.5530	1.223	14	126.5530	1.223	14	126.5530	1.223	14	126.0112	2.331	18	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	I	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6])	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6]){2|C<4>,2|H<1>}	I(C[5a]C[5a,6]S[5a])	126.5902	0.641	6	126.5530	1.223	14	126.5530	1.223	14	126.5530	1.223	14	126.0112	2.331	18	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	I	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6])	I(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(I){1|Si<4>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]I)(O[6]C[6]){1|Si<4>,1|C<4>,2|H<1>}	I(C[5a]C[5a,6]S[5a])	127.2037	0.891	4	126.5530	1.223	14	126.5530	1.223	14	126.5530	1.223	14	126.0112	2.331	18	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	I	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a,6]-3:I-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(I)	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]I)(C[6]C[6]HH)	I(C[5a]C[5a,6]N[5a,6])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(I){1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	C[5a,6](C[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]I)(C[6]C[6]HH){1|B<4>,1|C<3>,1|C<4>,4|H<1>}	I(C[5a]C[5a,6]N[5a,6])	124.1148	1.320	4	124.1148	1.743	4	124.1148	1.743	4	124.1148	1.743	4	126.0112	2.331	18	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]N[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(N[5a]N[5a,6])(I){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	I(C[5a]C[5a,6a]N[5a])	125.5270	0.000	1	125.5270	0.000	1	125.5270	0.000	1	126.1860	4.637	4	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<3>,2|H<1>}	I(C[5a]C[5a,6a]N[5a])	128.3190	0.000	1	128.3190	0.000	1	127.8740	0.396	2	126.1860	4.637	4	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]N[6a]N)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(I){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]I)(C[6a]N[6a]N){1|C<3>,1|C<4>}	I(C[5a]C[5a,6a]N[5a])	127.4290	0.000	1	127.4290	0.000	1	127.8740	0.396	2	126.1860	4.637	4	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(I){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]H){2|C<3>,2|H<1>}	I(C[5a]C[5a,6a]N[5a])	123.4690	0.000	1	123.4690	0.000	1	123.4690	0.000	1	126.1860	4.637	4	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(I)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]I)(N[6a]C[6a])	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(I){4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]I)(N[6a]C[6a]){1|C<4>,3|C<3>}	I(C[5a]C[5a,6a]C[5a])	122.6600	0.000	1	122.6600	0.000	1	122.6600	0.000	1	124.7533	3.328	3	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(N[6a]C[6a])	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	I(C[5a]C[5a,6a]C[5a])	125.8000	0.287	2	125.8000	0.082	2	125.8000	0.082	2	124.7533	3.328	3	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	I(C[5a]C[5a,6a]C[5a])	126.1330	0.000	1	124.7797	1.386	3	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	123.9900	0.000	1	124.7797	1.386	3	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	124.2160	0.000	1	124.7797	1.386	3	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	125.8010	0.000	1	125.8010	0.000	1	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]N)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]I)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	I(C[5a]C[5a,6a]C[5a])	128.3203	1.084	3	128.3203	1.174	3	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|I<1>,1|S<4>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	124.4560	0.000	1	124.4560	0.000	1	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]F)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I){1|F<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]F){1|N<3>,2|C<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	126.6470	0.000	1	126.6470	0.000	1	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(I){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	I(C[5a]C[5a,6a]C[5a])	125.9180	0.000	1	125.9180	0.000	1	126.2122	3.127	10	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(I)	C[5a,6a](C[5a,6a]O[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]I)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(I){1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]O[5a]O[6a])(C[6a]C[6a,6a]O)(C[5a]C[5a]I){3|C<3>}	I(C[5a]C[5a,6a]C[5a])	123.7130	0.000	1	123.7130	0.000	1	121.9197	4.614	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]I)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]I){1|H<1>,2|C<3>}	I(C[5a]C[5a,6a]C[5a])	122.5070	0.000	1	122.5070	0.000	1	121.9197	4.614	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]I)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]I){1|Si<4>,1|H<1>,2|C<3>}	I(C[5a]C[5a,6a]C[5a])	119.5390	0.000	1	119.5390	0.000	1	121.9197	4.614	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|I<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|I<1>,1|N<2>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	124.8830	0.000	1	124.8105	0.011	2	124.5773	0.168	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	124.7380	0.000	1	124.8105	0.011	2	124.5773	0.168	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]I)(C[6a]N[6a]H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]I)(C[6a]N[6a]H){2|C<3>,2|H<1>}	I(C[5a]C[5a,6a]C[5a])	124.1110	0.000	1	124.1110	0.000	1	124.5773	0.168	3	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(I)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]I)(C[6a]C[6a]H)	I(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(I){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]I)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	I(C[5a]C[5a,6a]N[5a])	127.1340	0.000	1	127.1340	0.000	1	127.1340	0.000	1	125.2204	5.321	17	125.3230	4.775	24	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I){1|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H){1|C<3>}	I(C[5a]C[5a]N[5a])	129.1679	1.216	8	129.1679	1.478	8	129.1679	1.478	8	128.8082	3.522	11	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I){1|Br<1>}	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I){1|Br<1>}	I(C[5a]C[5a]N[5a])	124.6140	0.000	1	124.6140	0.000	1	124.6140	0.000	1	128.8082	3.522	11	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I){1|I<1>}	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H){1|I<1>}	I(C[5a]C[5a]S[5a])	127.8260	0.000	1	127.8260	0.000	1	127.8260	0.000	1	128.8082	3.522	11	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]I)(S[5a]C[5a])(I){1|Br<1>}	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(I){1|Br<1>}	I(C[5a]C[5a]S[5a])	131.1070	0.000	1	131.1070	0.000	1	131.1070	0.000	1	128.8082	3.522	11	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|H<1>}	I(C[5a]C[5a]N[5a])	126.2830	0.000	1	126.4827	0.036	3	126.4827	0.036	3	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|S<2>}	I(C[5a]C[5a]N[5a])	126.5825	0.107	2	126.4827	0.036	3	126.4827	0.036	3	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I){1|I<1>}	I(C[5a]C[5a]N[5a])	127.7010	0.398	3	127.7010	0.159	3	127.8172	1.244	6	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I){1|C<3>}	I(C[5a]C[5a]N[5a])	128.6270	1.713	2	128.6270	2.933	2	127.8172	1.244	6	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I){1|C<4>}	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	I(C[5a]C[5a]N[5a])	126.5460	0.000	1	126.5460	0.000	1	127.8172	1.244	6	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	I(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|B<3>}	I(C[5a]C[5a]O[5a])	131.4657	0.565	6	131.5921	0.378	7	131.5921	0.378	7	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	I(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|C<4>}	I(C[5a]C[5a]O[5a])	132.3510	0.000	1	131.5921	0.378	7	131.5921	0.378	7	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H){2|C<3>}	I(C[5a]C[5a]S[5a])	126.3025	0.595	2	126.3025	0.354	2	126.3025	0.354	2	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|H<1>,2|C<3>}	I(C[5a]C[5a]S[5a])	126.9590	0.000	1	126.6188	9.956	4	126.6188	9.956	4	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|O<1>,2|C<3>}	I(C[5a]C[5a]S[5a])	126.5053	3.854	3	126.6188	9.956	4	126.6188	9.956	4	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H){2|C<3>}	I(C[5a]C[5a]S[5a])	125.6440	0.000	1	125.6440	0.000	1	125.6440	0.000	1	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	I(C[5a]C[5a]S[5a])	127.7706	1.617	9	127.3799	2.365	13	127.4054	2.064	16	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	I(C[5a]C[5a]S[5a])	126.5010	1.001	4	127.3799	2.365	13	127.4054	2.064	16	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H){1|C<3>}	I(C[5a]C[5a]S[5a])	126.3650	0.000	1	126.3650	0.000	1	127.4054	2.064	16	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H){1|C<3>}	I(C[5a]C[5a]S[5a])	128.0915	0.740	2	128.0915	0.548	2	127.4054	2.064	16	127.9668	5.046	39	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]I)(CN)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]I)(CN){1|C<3>}	I(C[5a]C[5a]S[5a])	127.3020	0.000	1	127.3020	0.000	1	127.3020	0.000	1	129.3700	5.545	3	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I)	C[5a](C[5a]S[5a]I)(C[6a]C[6a]2)(N[5a]C[5a])	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(I){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	I(C[5a]C[5a]S[5a])	130.4040	2.162	2	130.4040	4.676	2	130.4040	4.676	2	129.3700	5.545	3	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I)	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(I){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]I)(C[5a]N[5a]N)(NOO){1|C<4>}	I(C[5a]C[5a]N[5a])	129.0985	2.007	2	129.0985	4.030	2	129.0985	4.030	2	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:I-1:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]C[6a])(N[5a]C[5,5a])(I){1|S<2>,3|C<3>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	I(C[5a]C[5a]N[5a])	126.3750	0.000	1	126.3750	0.000	1	126.3750	0.000	1	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:I-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(I){1|S<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|S<2>,2|H<1>,4|C<3>}	I(C[5a]C[5a]N[5a])	126.1340	0.000	1	126.1340	0.000	1	126.1340	0.000	1	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(I){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	I(C[5a]C[5a]N[5a])	124.1637	2.187	4	124.1637	4.783	4	124.1637	4.783	4	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(I){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O){1|H<1>}	I(C[5a]C[5a]S[5a])	129.5045	0.387	2	129.5045	0.150	2	129.5045	0.150	2	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(I){1|Si<4>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]I){1|Si<4>,1|I<1>,1|S<2>,4|C<3>}	I(C[5a]C[5a]S[5a])	129.0907	0.375	4	129.0907	0.141	4	129.0907	0.141	4	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:I-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I)	I(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(I){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I){1|H<1>,1|I<1>,2|C<3>}	I(C[5a]C[5a]S[5a])	127.4220	0.000	1	127.4220	0.000	1	127.4220	0.000	1	127.3437	6.394	15	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:I-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(I)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH)	I(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(I){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH){1|C<3>}	I(C[5a]C[5a]O[5a])	130.9820	0.000	1	130.9820	0.000	1	130.9820	0.000	1	130.9820	0.000	1	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I)	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	I(C[5a]C[5a,6a]C[5a])	123.0700	0.000	1	123.0700	0.000	1	123.0700	0.000	1	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I)	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(Cl)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I){2|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(Cl){1|C<3>}	I(C[5a]C[5a]2)	127.2030	0.000	1	127.2030	0.000	1	127.2030	0.000	1	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I){1|C<4>,2|N<2>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	I(C[5a]C[5a]2)	125.8350	0.000	1	125.8350	0.000	1	128.3995	2.832	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|B<4>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	I(C[5a]C[5a]2)	130.4900	0.000	1	128.9124	1.567	5	128.3995	2.832	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	I(C[5a]C[5a]2)	128.8060	0.000	1	128.9124	1.567	5	128.3995	2.832	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|C<4>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	I(C[5a]C[5a]2)	129.0245	0.931	2	128.9124	1.567	5	128.3995	2.832	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|H<1>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){2|H<1>}	I(C[5a]C[5a]2)	127.2170	0.000	1	128.9124	1.567	5	128.3995	2.832	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I)	C[5a](C[5a]C[5a]I)(O[5a]C[5a])(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]I)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	I(C[5a]C[5a]2)	125.3530	2.076	2	125.3530	4.310	2	125.3530	4.310	2	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|H<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){2|H<1>}	I(C[5a]C[5a]N[5a])	128.9680	0.000	1	128.6205	0.242	2	127.4518	0.869	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	I(C[5a]C[5a]N[5a])	128.2730	0.000	1	128.6205	0.242	2	127.4518	0.869	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I){1|S<2>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|S<2>,1|S<4>}	I(C[5a]C[5a]N[5a])	126.8675	0.041	4	126.8675	0.002	4	127.4518	0.869	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(I){1|I<1>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<4>,1|I<1>}	I(C[5a]C[5a]N[5a])	130.5613	0.299	3	130.5613	0.089	3	130.8722	0.991	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]H)(I){1|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(I){1|C<3>,1|H<1>}	I(C[5a]C[5a]N[5a])	130.8850	1.913	2	130.8850	3.661	2	130.8722	0.991	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(I){1|C<4>}	I(C[5a]C[5a]N[5a])	131.7790	0.000	1	131.7790	0.000	1	130.8722	0.991	6	128.2418	5.604	22	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	I(C[5a]C[5a]2)	128.8140	0.000	1	128.8140	0.000	1	128.8140	0.000	1	129.7835	1.880	2	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:2:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CC){1|C<4>}	I(C[5a]C[5a]N[5a])	130.7530	0.000	1	130.7530	0.000	1	130.7530	0.000	1	129.7835	1.880	2	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(I)	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(I){1|O<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	I(C[5a]C[5a,6a]C[5a])	129.8470	0.000	1	129.8470	0.000	1	129.6990	0.044	2	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(I)	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(I){4|C<3>}	C[5a](C[5a]C[5a,6a]I)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	I(C[5a]C[5a,6a]C[5a])	129.5510	0.000	1	129.5510	0.000	1	129.6990	0.044	2	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	I(C[5a]C[5a]2)	125.3370	0.000	1	125.3370	0.000	1	125.9870	0.317	3	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	C[5a](C[5a]C[5a]I)(N[5a]O[5a])(NHH){1|C<4>}	I(C[5a]C[5a]2)	126.3120	0.000	2	126.3120	0.000	2	125.9870	0.317	3	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(C[6]C[6]2)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(I){2|C<3>}	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	I(C[5a]C[5a]N[5a])	132.7297	0.912	10	132.7297	0.831	10	132.7297	0.831	10	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(NOO){1|C<4>}	I(C[5a]C[5a]N[5a])	134.5975	0.269	2	134.5975	0.073	2	134.5975	0.073	2	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I)	C[5a](C[5a]N[5a,6a]I)(N[5a]C[5a,6a])(C[6a]C[6a]2)	I(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(I){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]I)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	I(C[5a]N[5a,6a]C[5a])	131.6840	0.570	2	131.6840	0.325	2	131.6840	0.325	2	131.4326	7.806	19	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(I){2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	I(C[5a]C[5a,6a]C[5a])	127.5680	0.429	2	127.5680	0.184	2	127.5680	0.184	2	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I)	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(I){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(SiC3){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	124.7160	0.000	1	124.7160	0.000	1	124.7160	0.000	1	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	I(C[5a]C[5a]2)	124.6590	0.000	1	124.6590	0.000	1	124.6590	0.000	1	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	C[5a](C[5a]C[5a]I)(O[5a]N[5a])(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(I)	C[5a](C[5a]C[5a]I)(O[5a]N[5a])(CH3){1|N<3>}	I(C[5a]C[5a]2)	128.2530	0.000	2	128.2530	0.000	2	128.2530	0.000	2	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I)	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I){1|C<4>}	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3){1|C<4>,1|I<1>}	I(C[5a]C[5a]2)	122.3285	0.131	2	122.3285	0.017	2	122.3285	0.017	2	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH){1|C<4>}	I(C[5a]C[5a]N[5a])	127.9570	0.000	1	127.9570	0.000	1	127.9570	0.000	1	125.9590	6.186	9	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	127.7910	0.000	1	127.7910	0.000	1	127.4660	0.113	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	127.1190	0.000	1	127.1190	0.000	1	127.4660	0.113	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	127.4880	0.000	1	127.4880	0.000	1	127.4660	0.113	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	126.6240	0.000	1	126.6240	0.000	1	126.6240	0.000	1	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	I(C[5a]C[5a,6a]C[5a])	126.5580	0.000	1	124.9162	1.892	4	124.9162	1.892	4	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	I(C[5a]C[5a,6a]C[5a])	124.3690	1.020	3	124.9162	1.892	4	124.9162	1.892	4	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(C){1|B<4>,1|C<1>,2|C<3>}	I(C[5a]C[5a]2)	126.2690	0.243	2	126.2690	0.059	2	126.2690	0.059	2	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|C<3>,2|H<1>}	I(C[5a]C[5a]2)	126.5490	0.000	1	126.6828	0.375	5	126.6828	0.375	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|H<1>,2|C<3>}	I(C[5a]C[5a]2)	126.7163	0.702	4	126.6828	0.375	5	126.6828	0.375	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]I)(Br){3|C<3>}	I(C[5a]C[5a]2)	124.7270	0.000	2	124.7270	0.000	2	124.7270	0.000	2	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H){2|H<1>}	I(C[5a]C[5a]2)	127.2380	0.000	1	127.2380	0.000	1	124.0170	27.865	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|H<1>,3|C<3>}	I(C[5a]C[5a]2)	126.8880	0.000	1	126.8880	0.000	1	124.0170	27.865	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H){1|C<3>}	I(C[5a]C[5a]2)	117.9250	0.000	1	117.9250	0.000	1	124.0170	27.865	3	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I){1|Si<4>,1|H<1>}	I(C[5a]C[5a]2)	127.6850	0.420	2	127.6850	0.176	2	125.9565	4.240	4	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I){1|C<4>}	C[5a](C[5a]C[5a]I)(C[5a]S[5a]C)(I){1|C<4>}	I(C[5a]C[5a]2)	124.2280	0.771	2	124.2280	0.594	2	125.9565	4.240	4	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	I(C[5a]C[5a]2)	124.4630	0.373	2	124.4630	0.139	2	124.4630	0.139	2	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){2|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	I(C[5a]C[5a]2)	124.4750	0.000	1	124.4750	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	I(C[5a]C[5a]2)	124.5510	0.000	1	124.5510	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|C<3>}	I(C[5a]C[5a]2)	123.9290	0.000	1	123.9290	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|N<3>}	I(C[5a]C[5a]2)	128.7970	0.000	1	128.7970	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]B)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|B<4>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]B)(H){1|H<1>}	I(C[5a]C[5a]2)	126.8910	0.000	1	126.8910	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|C<4>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|H<1>}	I(C[5a]C[5a]2)	127.4765	0.408	2	127.4765	0.166	2	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|H<1>}	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H){1|H<1>}	I(C[5a]C[5a]2)	127.3510	0.000	1	127.3510	0.000	1	126.3684	3.228	8	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(C)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	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>}	I(C[5a]C[5a]2)	123.6045	0.517	2	123.6045	0.267	2	123.6045	0.267	2	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	I(C[5a]C[5a]2)	125.1368	0.327	5	125.1368	0.107	5	125.1368	0.107	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H){4|C<3>}	I(C[5a]C[5a]2)	123.6865	0.555	2	123.6865	0.308	2	124.7178	1.028	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H){1|H<1>,1|I<1>}	I(C[5a]C[5a]2)	125.2130	0.197	2	125.2130	0.039	2	124.7178	1.028	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(I)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(I){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<2>}	I(C[5a]C[5a]2)	125.7900	0.000	1	125.7900	0.000	1	124.7178	1.028	5	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(I){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(I){1|H<1>,1|S<4>,2|C<3>}	I(C[5a]C[5a]N[5a])	125.6010	0.000	1	125.6010	0.000	1	125.6010	0.000	1	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I)	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H)	I(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H){2|C<3>}	I(C[5a]N[5a,6]C[5a])	122.8360	0.000	1	122.8360	0.000	1	122.8360	0.000	1	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H)	I(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H){2|C<3>}	I(C[5a]N[5a,6a]C[5a])	129.1740	0.000	1	129.1740	0.000	1	129.1740	0.000	1	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H)	I(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|O<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	I(C[5a]N[5a,6a]C[5a])	126.1095	0.288	2	126.1095	0.083	2	126.1095	0.083	2	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H){1|H<1>,3|C<3>}	I(C[5a]C[5a]N[5a])	127.0930	0.000	1	127.0930	0.000	1	127.0930	0.000	1	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H){2|C<3>}	I(C[5a]C[5a]N[5a])	128.8755	1.759	2	128.8755	3.093	2	128.9607	3.144	10	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	I(C[5a]C[5a]N[5a])	128.8890	0.000	1	128.8890	0.000	1	128.9607	3.144	10	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(I)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(I){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	I(C[5a]C[5a]N[5a])	128.9953	2.048	7	128.9953	4.196	7	128.9607	3.144	10	126.1751	4.875	62	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CC){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	124.0290	0.000	1	124.0290	0.000	1	124.0290	0.000	1	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(I){5|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	I(C[5a]C[5a]2)	128.6450	0.000	1	128.6450	0.000	1	128.6450	0.000	1	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]C[5a])	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(I){3|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	I(C[5a]C[5a]2)	129.0130	0.000	2	129.0130	0.000	2	128.9730	0.005	3	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]N[5a])	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]Cl)(I){2|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(O[5a]N[5a]){1|Cl<1>,2|C<3>,2|H<1>}	I(C[5a]C[5a]2)	128.8930	0.000	1	128.8930	0.000	1	128.9730	0.005	3	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(N[5a]N[5a])	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	I(C[5a]C[5a]2)	131.2000	0.000	1	131.2000	0.000	1	131.2000	0.000	1	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a])	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]I)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	I(C[5a]C[5a]2)	127.6270	0.000	1	127.6270	0.000	1	127.6270	0.000	1	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NN)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NN){1|C<4>,2|C<3>}	I(C[5a]C[5a]2)	130.2600	0.000	1	130.2600	0.000	1	130.2600	0.000	1	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SC){1|C<4>,1|I<1>}	I(C[5a]C[5a]N[5a])	127.4500	0.322	2	127.4500	0.104	2	128.0097	0.455	4	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(I){1|I<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]I)(SS){1|C<4>,1|I<1>}	I(C[5a]C[5a]N[5a])	128.5695	0.094	2	128.5695	0.009	2	128.0097	0.455	4	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:I-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])(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I){4|C<3>}	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	I(C[5a]C[5a]N[5a])	134.3337	0.894	6	133.2509	2.272	15	133.2121	1.988	19	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:I-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])(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(I){4|C<3>}	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	I(C[5a]C[5a]N[5a])	132.5290	1.418	9	133.2509	2.272	15	133.2121	1.988	19	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(I)	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a])	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(I){2|C<3>}	C[5a](C[5a]N[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	I(C[5a]C[5a]N[5a])	133.0665	1.136	4	133.0665	1.291	4	133.2121	1.988	19	131.3467	8.020	31	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(I){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]H)(N[6a]C[6a]2){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	I(C[5a]C[5a,6a]C[5a])	127.6380	0.000	1	127.6380	0.000	1	127.6380	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(I){1|F<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]I)(NOO){2|C<3>,2|N<2>}	I(C[5a]C[5a,6a]C[5a])	127.4190	0.000	1	127.4190	0.000	1	127.4190	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]I)(CC[6a]O){4|C<3>}	I(C[5a]C[5a]2)	123.6840	0.000	1	123.6840	0.000	1	123.6840	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(CHO){1|H<1>,3|C<3>}	I(C[5a]C[5a]2)	127.6730	1.170	2	127.6730	1.368	2	127.9693	0.731	4	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(I){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(COO){1|Br<1>,1|H<1>}	I(C[5a]C[5a]2)	128.2655	0.688	2	128.2655	0.473	2	127.9693	0.731	4	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(C[5a]O[5a]H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	I(C[5a]C[5a]2)	127.0490	1.902	2	127.0490	3.618	2	127.0490	3.618	2	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(I)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(I){1|H<1>,5|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]I)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	I(C[5a]C[5a]2)	124.9137	2.260	4	124.9137	5.107	4	124.9137	5.107	4	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(NOO){4|C<3>}	I(C[5a]C[5a]2)	129.8580	0.000	1	129.8580	0.000	1	129.8580	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I){1|C<4>,2|N<2>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]2)(N[5a]N[5a]C){1|H<1>,1|N<2>,1|N<3>}	I(C[5a]C[5a]2)	128.6100	0.000	1	128.6100	0.000	1	128.6100	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(I){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	I(C[5a]C[5a]2)	123.7407	2.002	4	123.7407	4.008	4	124.1190	3.120	6	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]C)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,3|H<1>}	I(C[5a]C[5a]2)	125.8390	0.000	1	125.8390	0.000	1	124.1190	3.120	6	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(I)	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]C)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(I){5|C<3>}	C[5a](C[5a]C[5a]I)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	I(C[5a]C[5a]2)	123.9120	0.000	1	123.9120	0.000	1	124.1190	3.120	6	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(I){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){3|H<1>,5|C<3>}	I(C[5a]C[5a]2)	125.4590	0.000	1	125.4590	0.000	1	125.4590	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(I){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	I(C[5a]C[5a]2)	123.1750	0.000	1	123.1750	0.000	1	123.1750	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH)	I(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(I){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(NHH){1|C<2>,2|C<3>}	I(C[5a]C[5a]2)	125.4450	0.000	1	125.4450	0.000	1	125.4450	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(I)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(I){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(COO){1|C<3>}	I(C[5a]C[5a]N[5a])	130.6917	0.920	3	130.6917	0.846	3	130.6917	0.846	3	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(I)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO)	I(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(I){1|C<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]I)(SCO){1|C<3>}	I(C[5a]C[5a]N[5a])	131.2710	0.000	1	131.2710	0.000	1	131.2710	0.000	1	126.6064	7.628	28	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	126.6350	0.000	1	126.6350	0.000	1	126.2020	0.375	2	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I)	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3)	I(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(I){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	I(C[5a]C[5a,6a]C[5a])	125.7690	0.000	1	125.7690	0.000	1	126.2020	0.375	2	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3){1|B<4>,1|C<3>,2|C<4>}	I(C[5a]C[5a]2)	126.4465	0.211	2	126.1697	0.553	15	126.1697	0.553	15	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3){1|B<4>,1|C<4>,2|C<3>}	I(C[5a]C[5a]2)	126.1271	0.792	13	126.1697	0.553	15	126.1697	0.553	15	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(I)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(CF3)	I(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(I){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(CF3){1|C<3>,1|C<4>}	I(C[5a]C[5a]2)	125.5990	0.000	1	125.5990	0.000	1	125.5990	0.000	1	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:I-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3)	I(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(I){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	I(C[5a]C[5a]2)	124.2782	0.783	15	124.2782	0.614	15	124.2782	0.614	15	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	944	0:SP2_SP-NON_SP2	C[5a]	C[5a]	I	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH)	I(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(I){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH){1|C<3>,1|H<1>}	I(C[5a]C[5a]N[5a])	128.4481	0.846	10	128.4481	0.716	10	128.4481	0.716	10	126.0280	3.052	43	127.7451	9.025	285	127.4843	8.761	331
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a,6]	P	3:3:2:	3:3:2:	3:3:3:	C[5a,6]-3:P-3:S[5a]-2:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a])	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]P)(O[6]C[6])	P(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a,6]C[5a,6]O[6])(PC[5a]C[6a])(S[5a]C[5a]){1|C<4>,1|I<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]P)(O[6]C[6]){1|C<4>,1|I<1>,2|H<1>}	P(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)	126.3320	0.858	2	126.3320	0.737	2	126.3320	0.737	2	126.3320	0.737	2	126.3320	0.737	2	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<2>}	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<2>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	124.4660	0.000	1	123.8640	0.725	2	123.8640	0.725	2	123.8640	0.725	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:2:1:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<3>}	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	123.2620	0.000	1	123.8640	0.725	2	123.8640	0.725	2	123.8640	0.725	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:2:4:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(PC[6a]2){1|N<3>}	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	125.2475	1.406	4	125.2475	1.977	4	125.2475	1.977	4	125.2475	1.977	4	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Cl-1:Cl-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])(Cl)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	P(C[5a]C[5a]O[5a])(Cl)2	129.4030	0.000	1	128.4595	1.780	2	128.4595	1.780	2	128.4595	1.780	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:1:1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Cl-1:Cl-1:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])(Cl)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	P(C[5a]C[5a]O[5a])(Cl)2	127.5160	0.000	1	128.4595	1.780	2	128.4595	1.780	2	128.4595	1.780	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:2:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:C-2:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C)	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	P(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CC)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C){1|C<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	P(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CC)	133.2440	0.000	1	133.2440	0.000	1	133.2440	0.000	1	133.2440	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	125.5370	0.000	1	125.5370	0.000	1	125.5370	0.000	1	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-2:P-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	125.1490	0.000	1	125.1490	0.000	1	125.1490	0.000	1	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:P-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)(O[5a]C[5a])(PC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<3>}	P(C[5a]C[5a]O[5a])3	129.1140	0.000	1	130.2357	12.898	6	130.2357	12.898	6	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:P-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)(O[5a]C[5a])(PC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	P(C[5a]C[5a]O[5a])3	130.4600	3.968	5	130.2357	12.898	6	130.2357	12.898	6	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:P-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)(O[5a]C[5a])(PC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[6a]2){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	P(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2	130.2025	0.098	2	130.2025	0.010	2	130.2025	0.010	2	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PNN)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])(NCC)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PNN){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	P(C[5a]C[5a]O[5a])(NCC)2	133.0298	0.710	4	133.0298	0.505	4	133.0298	0.505	4	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:P-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)(S[5a]C[5a])(PC[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	P(C[5a]C[5a]S[5a])3	126.4770	3.623	3	126.4770	13.130	3	126.4770	13.130	3	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])2(PC[5a]2)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	P(C[5a]C[5a]S[5a])2(PC[5a]2)	120.6280	1.935	2	120.6280	3.743	2	120.6280	3.743	2	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:P-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)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	128.4900	0.000	1	126.6840	2.771	3	126.6840	2.771	3	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:P-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)(S[5a]C[5a])(PC[6a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	P(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2	125.7810	0.806	2	126.6840	2.771	3	126.6840	2.771	3	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:3:3:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N-3:N-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])(NCC)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|P<3>}	P(C[5a]C[5a]S[5a])(NCC)2	129.4440	1.532	2	129.4440	2.346	2	129.4440	2.346	2	128.5105	16.424	24	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:4:1:	C[5a]-3:S[5a]-2:P-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)(S[5a]C[5a,6a])(PCO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H)	P(C[5a]C[5a]S[5a])(CC3)(O)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H){1|H<1>,2|C<3>}	P(C[5a]C[5a]S[5a])(CC3)(O)	127.4880	0.000	1	127.4880	0.000	1	127.4880	0.000	1	127.4880	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:1:	3:4:4:	C[5a]-3:N[5a]-2:P-3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:C-4:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	P(C[5a]C[5a]N[5a])(CCHH)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	P(C[5a]C[5a]N[5a])(CCHH)2	128.9140	0.000	1	128.9140	0.000	1	128.9140	0.000	1	128.9140	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:2:3:	3:3:3:	3:4:4:	C[5a]-3:O[5a]-2:P-3:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:C[6]-4:C[6]-4:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(PC[6]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]P)(C[6a]C[6a]2)	P(C[5a]C[5a]O[5a])(C[6]C[6]2H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(PC[6]2){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]P)(C[6a]C[6a]2){3|H<1>,4|C<3>}	P(C[5a]C[5a]O[5a])(C[6]C[6]2H)2	129.6020	0.000	1	129.6020	0.000	1	129.6020	0.000	1	129.6020	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:2:	3:2:1:	3:3:3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a]){1|N<3>}	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	123.8845	1.278	2	123.8845	1.633	2	123.8845	1.633	2	123.8845	1.633	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:2:	3:3:1:	3:3:4:	C[5a]-3:P-3:O[5a]-2:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a](C[5a]C[5a]H)(PC[5a]C[5])(O[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	P(C[5a]C[5a]O[5a])2(C[5]C[5]2Fe)	C[5a](C[5a]C[5a]H)(PC[5a]C[5])(O[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	P(C[5a]C[5a]O[5a])2(C[5]C[5]2Fe)	132.2735	4.809	2	132.2735	23.127	2	132.2735	23.127	2	132.2735	23.127	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:2:	3:3:3:	3:3:3:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a])	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	C[5a](C[5a]C[5a]N)(PC[5a]C[6a])(S[5a]C[5a]){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	P(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)	124.1145	0.804	2	124.1145	0.646	2	124.1145	0.646	2	124.1145	0.646	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:2:1:	3:3:3:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5]-3:C[5]-3:	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2)	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H)	P(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2){1|C<4>}	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H){1|Co<5>,1|C<4>}	P(C[5a]C[5a]N[5a])(C[5]C[5]N[5])2	128.5020	0.000	1	128.5020	0.000	1	128.5020	0.000	1	131.2690	15.313	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:2:1:	3:3:3:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2)	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2){1|Fe<10>,2|C<4>}	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H){1|C<4>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	134.0360	0.000	1	134.0360	0.000	1	134.0360	0.000	1	131.2690	15.313	2	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:1:	3:1:1:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:Cl-1:Cl-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	P(C[5a]C[5a]2)(Cl)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	P(C[5a]C[5a]2)(Cl)2	125.2860	0.000	1	125.2860	0.000	1	125.2860	0.000	1	125.2860	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	P(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	P(C[5a]C[5a]2)(C[6a]C[6a]2)2	125.2875	0.852	2	125.2875	0.726	2	125.2875	0.726	2	128.7053	16.183	4	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:1:	3:3:3:	C[5a]-3:N[5a]-3:P-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]N[5a]C)(PC[6a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2){1|H<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	132.1230	1.048	2	132.1230	1.098	2	132.1230	1.098	2	128.7053	16.183	4	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:1:	3:4:1:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-4:O-1:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	P(C[5a]C[5a]N[5a])(CC3)(O)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<3>,1|H<1>}	P(C[5a]C[5a]N[5a])(CC3)(O)	122.8980	0.000	1	122.8980	0.000	1	122.8980	0.000	1	122.8980	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a])	P(C[5a]C[5a]2)(C[6a]C[6a]2)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(S[5a]C[5a]){2|C<3>,3|H<1>}	P(C[5a]C[5a]2)(C[6a]C[6a]2)2	123.6155	0.841	2	123.6155	0.707	2	123.6155	0.707	2	132.0189	63.251	7	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:P-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2){4|C<3>}	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|P<3>,3|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	137.1315	0.155	2	134.4165	54.167	4	135.3802	45.269	5	132.0189	63.251	7	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:P-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(PC[6a]2){4|C<3>}	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	131.7015	11.532	2	134.4165	54.167	4	135.3802	45.269	5	132.0189	63.251	7	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:2:	3:3:3:	C[5a]-3:N[5a]-3:P-3:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:C[6a]-3:C[6a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(PC[6a]2)	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a])	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(PC[6a]2){2|C<3>}	C[5a](C[5a]N[5a]P)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	P(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2	139.2350	0.000	1	139.2350	0.000	1	135.3802	45.269	5	132.0189	63.251	7	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:4:	3:1:1:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:Cl-1:Cl-1:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2)	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3)	P(C[5a]C[5a]2)(Cl)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]P)(N[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	P(C[5a]C[5a]2)(Cl)2	127.5370	0.000	1	127.5370	0.000	1	127.5370	0.000	1	127.5370	0.000	1	128.0109	20.816	64	127.9600	20.271	66
727	727	945	0:SP2_SP2_SP3	C[5a]	C[5a]	P	3:3:3:	3:3:4:	3:3:3:	C[5a]-3:N[5a]-3:P-3:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3)	P(C[5a]C[5a]N[5a])3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(PC[5a]2){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3){2|C<3>,2|H<1>}	P(C[5a]C[5a]N[5a])3	124.3008	0.526	6	124.3008	0.276	6	124.3008	0.276	6	124.3008	0.276	6	128.0109	20.816	64	127.9600	20.271	66
727	727	946	5:SP2_SP1_SP2	C[5,6a]	C[5,6a]	Ge[5]	3:2:3:	4:3:3:	4:3:	C[5,6a]-3:Ge[5]-2:C[6a]-3:	C[5,5,6]-4:C[5,6a]-3:C[6a]-3:	N[5,5,6]-4:C[5,6a]-3:	C[5,6a](C[5,6a]C[5,5,6]C[6a])(Ge[5]N[5,5,6])(C[6a]C[6a]C)	C[5,6a](C[5,5,6]C[5,5,6]N[5,5,6]H)(C[5,6a]C[6a]Ge[5])(C[6a]C[6a]H)	Ge[5](N[5,5,6]Ge[5,5,6]C[5,5,6]C)(C[5,6a]C[5,6a]C[6a])	C[5,6a](C[5,6a]C[5,5,6]C[6a])(Ge[5]N[5,5,6])(C[6a]C[6a]C){1|Ge<3>,1|C<3>,2|C<4>,3|H<1>}	C[5,6a](C[5,5,6]C[5,5,6]N[5,5,6]H)(C[5,6a]C[6a]Ge[5])(C[6a]C[6a]H){1|Ge<3>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	Ge[5](N[5,5,6]Ge[5,5,6]C[5,5,6]C)(C[5,6a]C[5,6a]C[6a]){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1	111.0560	0.000	1
727	727	951	0:SP2_SP-NON_SP2	C[5a,5a]	C[5a,5a]	H	3:3:1:	3:3:1:	3:	As[4a,5a,5a]-3:C[5a,5a]-3:H-1:	As[4a,5a,5a]-3:C[5a,5a]-3:H-1:	C[5a,5a]-3:	C[5a,5a](As[4a,5a,5a]N[4a,5a]2)(C[5a,5a]As[4a,5a,5a]H)(H)	C[5a,5a](As[4a,5a,5a]N[4a,5a]2)(C[5a,5a]As[4a,5a,5a]H)(H)	H(C[5a,5a]As[4a,5a,5a]C[5a,5a])	C[5a,5a](As[4a,5a,5a]N[4a,5a]2)(C[5a,5a]As[4a,5a,5a]H)(H){2|C<3>}	C[5a,5a](As[4a,5a,5a]N[4a,5a]2)(C[5a,5a]As[4a,5a,5a]H)(H){2|C<3>}	H(C[5a,5a]As[4a,5a,5a]C[5a,5a])	126.0915	2.384	2	126.0915	5.682	2	126.0915	5.682	2	126.0915	5.682	2	126.0915	5.682	2	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:2:1:	3:4:3:	3:	C[5,5a,6]-3:N[5a]-2:H-1:	N[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]N[5a])(H)	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]N[5,5a,6]C[5,5,6])(N[5a]N[5a])(H){1|O<2>,3|C<4>}	C[5,5a,6](N[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]O[5,6]C)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5,5a,6]N[5a])	125.9910	0.000	1	125.9910	0.000	1	125.9910	0.000	1	125.9910	0.000	1	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	3:4:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){1|O<2>,2|C<3>,4|H<1>}	H(C[5a]C[5,5a,6]N[5a])	129.8195	4.962	2	129.8195	24.619	2	127.4856	3.917	11	127.4856	3.917	11	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	3:4:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){2|H<1>,3|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]C[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|S<4>,5|H<1>}	H(C[5a]C[5,5a,6]N[5a])	126.6750	0.000	1	126.6750	0.000	1	127.4856	3.917	11	127.4856	3.917	11	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	3:4:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[6a]N[5a])(H)	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[6a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>,3|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){1|C<3>,2|H<1>,4|C<4>}	H(C[5a]C[5,5a,6]N[5a])	126.9590	0.466	6	126.9590	0.217	6	127.4856	3.917	11	127.4856	3.917	11	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	3:4:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5a,6]-3:C[5,5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]N[5a]C)(H)	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]N[5a]C)(H){1|H<1>,3|C<4>}	C[5,5a,6](C[5,5a,6]C[5,5,6]N[5a])(C[5,5,6]C[5,5]C[5,6]H)(C[5a]N[5a]H){2|H<1>,5|C<4>}	H(C[5a]C[5,5a,6]N[5a])	127.1370	0.068	2	127.1370	0.005	2	127.4856	3.917	11	127.4856	3.917	11	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	4:3:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[3x5,6]-4:C[5,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H)	C[5,5a,6](C[3x5,6]C[3x5]C[5,6]C[5])(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[3x5,6])(N[5a]C[5a]S)(H){1|H<1>,4|C<4>}	C[5,5a,6](C[3x5,6]C[3x5]C[5,6]C[5])(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H){1|C<3>,1|S<4>,3|C<4>,6|H<1>}	H(C[5a]C[5,5a,6]N[5a])	126.9465	0.088	2	126.9465	0.008	2	126.9465	0.008	2	126.8116	0.038	7	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	4:3:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5,6]-4:C[5,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H)	C[5,5a,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5,5a,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H){1|C<3>,1|C<4>,6|H<1>}	H(C[5a]C[5,5a,6]N[5a])	126.5710	0.153	2	126.5710	0.023	2	126.7576	0.043	5	126.8116	0.038	7	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	4:3:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5,6]-4:C[5,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	C[5,5a,6](C[5,5,6]C[3x5]C[5,6]C[6a])(C[5,5a,6]C[3x5,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,3|C<4>}	C[5,5a,6](C[5,5,6]C[3x5]C[5,6]C[6a])(C[5,5a,6]C[3x5,6]C[5a])(C[5a]N[5a]H){1|S<4>,3|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5,5a,6]N[5a])	126.8975	0.175	2	126.8975	0.031	2	126.7576	0.043	5	126.8116	0.038	7	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a,6]	H	3:3:1:	4:3:3:	3:	C[5,5a,6]-3:N[5a]-3:H-1:	C[5,5,6]-4:C[5,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H)	C[5,5a,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a,6]N[5a])	C[5a](C[5,5a,6]C[5,5a,6]C[5,5,6])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,3|C<4>}	C[5,5a,6](C[5,5,6]C[5,5]C[5,6]C[6a])(C[5,5a,6]C[5,5,6]C[5a])(C[5a]N[5a]H){1|C<4>,1|S<4>,3|C<3>,5|H<1>}	H(C[5a]C[5,5a,6]N[5a])	126.8510	0.000	1	126.8510	0.000	1	126.7576	0.043	5	126.8116	0.038	7	127.1586	2.377	19	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:2:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5,5a]S[5a])	128.7798	2.603	16	128.6340	6.883	18	128.2946	7.253	20	128.2946	7.253	20	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:2:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]C[5]){1|H<1>,1|S<1>}	H(C[5a]C[5,5a]S[5a])	127.4675	3.505	2	128.6340	6.883	18	128.2946	7.253	20	128.2946	7.253	20	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:2:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5])	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]S[5])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]S[5a]H)(S[5]N[5]){1|H<1>}	H(C[5a]C[5,5a]S[5a])	125.2395	0.223	2	125.2395	0.050	2	128.2946	7.253	20	128.2946	7.253	20	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-2:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]N[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5,5a]N[5a])	125.4660	0.298	10	125.4660	0.089	10	125.4660	0.089	10	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]C[5])(C[5a]S[5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]C[5])(C[5a]S[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,1|S<2>}	H(C[5a]C[5,5a]S[5a])	124.0120	0.423	2	124.0120	0.179	2	124.1993	0.119	4	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]P[5])(C[5a]S[5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]2)(S[5a]C[5a])(H){1|I<1>,1|P<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]C[5a]P[5])(C[5a]S[5a]H){1|H<1>,1|I<1>,1|S<1>,1|S<2>,2|C<3>}	H(C[5a]C[5,5a]S[5a])	124.3865	0.192	2	124.3865	0.037	2	124.1993	0.119	4	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(C[5a]S[5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){4|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]C)(C[5a]S[5a]H){3|C<3>}	H(C[5a]C[5,5a]S[5a])	124.7650	0.021	2	124.7650	0.000	2	124.5680	0.074	6	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(C[5a]S[5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|H<1>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(C[5a]S[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5,5a]S[5a])	124.2245	0.005	2	124.4695	0.084	4	124.5680	0.074	6	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(C[5a]S[5a]H)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5]C[5,5a]O)(C[5a]S[5a]H){3|C<3>}	H(C[5a]C[5,5a]S[5a])	124.7145	0.103	2	124.4695	0.084	4	124.5680	0.074	6	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]H)(C[5]N[5]O)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){1|N<3>,1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]H)(C[5]N[5]O){1|C<3>,1|C<4>,1|O<1>}	H(C[5a]C[5,5a]S[5a])	125.0360	0.000	1	125.0360	0.000	1	125.0360	0.000	1	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:3:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]S[5a]H)(N[5]C[5]C)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]N[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5,5a](C[5,5a]C[5a]N[5])(C[5a]S[5a]H)(N[5]C[5]C){1|Pd<4>,1|C<4>,1|H<1>}	H(C[5a]C[5,5a]S[5a])	125.8620	0.000	1	125.8620	0.000	1	125.8620	0.000	1	124.9892	0.387	22	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H)	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(H){2|C<4>,2|H<1>}	C[5,5a](N[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH){1|C<4>,3|H<1>}	H(C[5a]C[5,5a]N[5a])	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	125.2543	0.362	3	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:4:	3:	C[5,5a]-3:O[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(O[5a]N[5a])(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]H)(C[5]N[5]HH)	H(C[5a]C[5,5a]O[5a])	C[5a](C[5,5a]C[5,5a]C[5])(O[5a]N[5a])(H){1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]O[5a]H)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5,5a]O[5a])	125.0670	0.000	1	125.0670	0.000	1	125.0670	0.000	1	125.2543	0.362	3	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:3:4:	3:	C[5,5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]H)(C[5]C[5]HH)	H(C[5a]C[5,5a]S[5a])	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]S[5a]H)(C[5]C[5]HH){2|C<4>,3|H<1>}	H(C[5a]C[5,5a]S[5a])	124.7690	0.000	1	124.7690	0.000	1	124.7690	0.000	1	125.2543	0.362	3	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:2:1:	3:4:3:	3:	C[5,5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H)	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	C[5,5a](C[5,5a]C[5,6]N[5a])(C[5]C[5,6]HH)(C[5a]N[5a]H){1|H<1>,4|C<4>}	H(C[5a]C[5,5a]N[5a])	124.2770	0.000	1	124.2770	0.000	1	124.2770	0.000	1	124.2770	0.000	1	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5,5a]N[5a])	126.4774	0.370	12	126.4435	0.141	13	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<4>,2|C<3>}	H(C[5a]C[5,5a]N[5a])	126.0360	0.000	1	126.4435	0.141	13	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6])(H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	H(C[5a]C[5,5a]N[5a])	133.6525	4.450	2	133.6525	19.801	2	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<1>}	H(C[5a]C[5,5a]N[5a])	127.1940	1.550	4	126.5223	0.582	18	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]C[6a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|H<1>,2|C<3>}	H(C[5a]C[5,5a]N[5a])	126.3304	0.169	14	126.5223	0.582	18	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,2|H<1>}	H(C[5a]C[5,5a]N[5a])	126.7532	0.191	6	126.7532	0.037	6	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H)	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5])	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]S[5])(N[5a]C[5a]S)(H){1|C<3>,1|H<1>,1|S<2>}	C[5,5a](C[5,5a]C[5a]S[5])(C[5a]N[5a]H)(S[5]C[5]){1|C<3>,1|H<1>,1|S<4>}	H(C[5a]C[5,5a]N[5a])	126.7532	0.107	6	126.7532	0.011	6	126.8780	2.917	45	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:Se[5]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]Se[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5])	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]Se[5])(H){1|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(Se[5]C[5]){1|Se<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	127.0090	0.065	2	127.0090	0.004	2	127.0090	0.004	2	126.8836	2.791	47	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0800	0.333	4	123.0800	0.111	4	123.7586	0.400	10	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2952	0.149	4	124.2952	0.022	4	123.7586	0.400	10	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:As[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(As[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0425	0.220	2	124.0425	0.048	2	123.7586	0.400	10	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:B[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(B[5]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(B[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	122.4745	0.033	2	122.4745	0.001	2	122.4745	0.001	2	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]C[6a]S[5a])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]N[5,5a]N[5a])(C[5,5a]C[5,6]S[5a])(C[5a]C[5a]H){5|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0100	0.000	1	124.0100	0.000	1	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){2|Br<1>,1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	124.6030	0.000	1	124.6030	0.000	1	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){1|Si<4>,1|S<2>,2|C<3>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.4760	0.000	1	123.4760	0.000	1	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	124.9115	0.112	2	124.9115	0.013	2	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.8115	0.377	2	123.8217	0.071	3	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|H<1>,1|S<2>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.8420	0.000	1	123.8217	0.071	3	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|H<1>,1|O<1>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	123.4900	0.120	2	123.4900	0.014	2	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.1880	0.062	2	123.0673	0.046	3	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){1|Si<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]S[5a]Si[5])(C[5a]C[5a]H){2|Si<4>,1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	122.8260	0.000	1	123.0673	0.046	3	123.8122	0.444	13	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.4670	4.282	2	124.4670	18.338	2	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8300	0.065	6	123.8300	0.004	6	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){1|O<1>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2110	0.000	1	124.2110	0.000	1	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	125.0243	0.541	7	125.0243	0.293	7	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]O)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.7920	0.004	2	124.7920	0.000	2	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a])(C[5a]C[5a]H){1|C<4>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	122.7720	0.000	1	122.7720	0.000	1	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]N)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]N)(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2570	0.000	1	124.2570	0.000	1	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<2>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	124.6400	0.914	2	124.2581	0.406	12	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	124.1817	0.604	10	124.2581	0.406	12	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[6,6])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C[6,6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	124.2330	0.000	1	124.2330	0.000	1	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5500	0.000	1	124.5500	0.000	1	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6970	0.000	2	124.6970	0.000	2	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]C)(C[5a]C[5a]H){1|C<3>,2|S<2>}	H(C[5a]C[5,5a]C[5a])	122.6625	3.112	2	122.6625	9.684	2	124.2765	1.294	38	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){4|H<1>}	H(C[5a]C[5,5a]C[5a])	125.7900	0.878	2	125.7900	0.771	2	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|C<4>,1|O<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,1|O<1>,2|F<1>}	H(C[5a]C[5,5a]C[5a])	124.9690	0.000	1	124.9690	0.000	1	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]O){1|C<3>,1|C<4>,1|O<1>}	H(C[5a]C[5,5a]C[5a])	124.8070	0.000	1	124.8070	0.000	1	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]C)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]C){3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.9000	0.000	1	123.9000	0.000	1	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){2|C<3>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.3695	0.234	2	126.5097	0.086	3	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7900	0.000	1	126.5097	0.086	3	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C[5])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]C)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]C){1|C<4>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	123.6770	0.000	1	123.6770	0.000	1	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]2){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	124.1430	0.000	1	124.1430	0.000	1	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	125.3205	0.788	26	125.3205	0.621	26	125.3039	0.790	36	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C){1|C<3>,2|O<1>}	H(C[5a]C[5,5a]C[5a])	124.8350	0.027	2	124.8530	0.157	4	124.9853	0.108	8	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C){1|O<1>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.8710	0.684	2	124.8530	0.157	4	124.9853	0.108	8	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]H){1|O<1>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.7910	0.000	1	124.7910	0.000	1	124.9853	0.108	8	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]C){1|C<3>,1|H<1>,1|O<1>}	H(C[5a]C[5,5a]C[5a])	125.2460	0.048	2	125.2460	0.002	2	124.9853	0.108	8	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(N[5]C[5]H){1|C<3>,1|H<1>,1|O<1>}	H(C[5a]C[5,5a]C[5a])	125.1870	0.000	1	125.1870	0.000	1	124.9853	0.108	8	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.9850	0.291	2	123.9850	0.085	2	123.9850	0.085	2	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S[5a])(H){1|S<2>,4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.7150	0.000	1	123.7150	0.000	1	124.9724	1.311	9	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.8520	0.000	1	124.8520	0.000	1	124.9724	1.311	9	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H){1|Zn<4>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]N[5a]C[5])(C[5a]C[5a]H){1|Zn<4>,1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.8990	0.024	2	126.8990	0.001	2	124.9724	1.311	9	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.3550	0.000	1	124.3550	0.000	1	124.9724	1.311	9	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	C[5,5a](C[5,6a]C[6a,6a]C[5,6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5,5a](C[5,6a]C[6a,6a]C[5,6a])(C[5,5a]S[5a]C[5])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5080	0.273	4	124.5080	0.074	4	124.9724	1.311	9	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|S<4>,4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	125.9310	0.000	1	125.9790	0.005	2	126.7422	1.368	5	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H){1|S<4>,5|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]S[5])(C[5a]C[5a]H){1|H<1>,2|O<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.0270	0.000	1	125.9790	0.005	2	126.7422	1.368	5	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|C<3>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.4910	0.000	1	126.4845	0.000	2	126.7422	1.368	5	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4780	0.000	1	126.4845	0.000	2	126.7422	1.368	5	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6a]-3:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(N[5,5a]N[5a]C[5])(C[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	128.7840	0.000	1	128.7840	0.000	1	126.7422	1.368	5	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5,5a]-3:C[5,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5,6]N[5,6]C[6])(C[5a]C[5a]H){1|Cl<1>,1|Ir<5>,1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6992	0.205	4	126.6992	0.042	4	126.6992	0.042	4	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C)(H)	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C)(H){1|Ga<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|O<3>,2|C<4>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.9450	0.000	1	126.9450	0.000	1	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C[6])(H)	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C[6])(H){1|Ga<4>,1|N<3>,4|C<3>}	C[5,5a](N[5,5a,6]Ga[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|N<3>,5|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3380	0.000	1	126.3380	0.000	1	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4627	0.107	3	126.4625	0.038	17	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|F<1>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3575	0.223	2	126.4625	0.038	17	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|O<2>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4809	0.236	10	126.4625	0.038	17	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4750	0.085	2	126.4625	0.038	17	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<5>,2|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6052	1.277	4	126.5625	0.503	11	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<6>,2|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|F<1>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6900	0.014	2	126.5625	0.503	11	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<6>,2|C<3>}	C[5,5a](N[5,5a,6]P[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4772	0.128	5	126.5625	0.503	11	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H)	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5,5a](N[5,5a,6]Ge[5,3x6]C[5a,6])(C[5,5a]N[5,5a,6]C[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>,3|N<3>}	H(C[5a]C[5,5a]C[5a])	127.1613	0.187	3	127.1613	0.035	3	126.5702	0.223	33	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,6a])(C[5a]C[5a,6]B)(H)	C[5,5a](N[5,5a,6]C[5a,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,6a])(C[5a]C[5a,6]B)(H){1|C<4>,3|C<3>}	C[5,5a](N[5,5a,6]C[5a,6]C[5,6])(C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]H){1|B<3>,1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	125.5640	0.000	1	125.5640	0.000	1	125.5640	0.000	1	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](N[5,5a]C[5,5]C[5a])(C[5]C[5,5]O)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.7937	0.183	3	126.7937	0.033	3	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.6690	0.165	3	126.6690	0.027	3	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](N[5,5a]C[5,6]C[5a])(C[5]C[5,6]O)(C[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8320	0.000	1	126.8320	0.000	1	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<6>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]Si[3x5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7202	0.122	8	126.7202	0.015	8	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<5>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]Si[4,5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.7357	0.163	4	126.7357	0.027	4	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<5>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]Si[5,5]C[5a])(C[5]N[5,5]H)(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8250	0.091	2	126.8250	0.008	2	126.7417	0.018	21	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){2|C<3>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.3830	0.000	1	126.3830	0.000	1	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|O<1>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	123.6440	0.000	1	123.6440	0.000	1	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8410	0.000	1	126.6891	0.015	12	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|O<1>,2|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|C<3>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8440	0.000	1	126.6891	0.015	12	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){1|N<2>,1|O<1>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.6530	0.000	1	126.6891	0.015	12	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){2|C<4>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	126.6156	0.075	7	126.6891	0.015	12	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]O){6|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8110	0.117	2	126.6891	0.015	12	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]O[5]O){1|C<4>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	127.0030	0.000	1	127.0030	0.000	1	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]H){1|S<3>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	127.0475	0.120	2	127.0475	0.014	2	126.5526	0.599	17	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H)	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5,5a]C[5,5]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5,5a])(C[5,5a]C[5,5]C[5a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5,5a]N[5a])	125.9860	0.000	2	125.9860	0.000	2	125.9860	0.000	2	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H){1|O<1>,5|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]O)(C[5a]N[5a]H){4|C<3>}	H(C[5a]C[5,5a]N[5a])	125.9830	0.000	1	125.9830	0.000	1	125.9830	0.000	1	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H)	C[5,5a](C[5,6a]C[5,6a,6a]C[6a])(C[5,5a]C[5,6a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5,5a](C[5,6a]C[5,6a,6a]C[6a])(C[5,5a]C[5,6a]C[5a])(C[5a]N[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5,5a]N[5a])	126.5360	0.089	2	126.5360	0.008	2	126.8510	0.167	4	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,6a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H)	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,6a]C[5,6a]C[6a])(C[5,5a]C[5a]C[5])(C[5a]N[5a]H){1|S<4>,3|C<3>,3|H<1>}	H(C[5a]C[5,5a]N[5a])	127.1660	0.311	2	127.1660	0.097	2	126.8510	0.167	4	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5,5a]C[5,5a]2)(H)	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]N[5a,6]C[5])(C[5a]C[5a,6]H)	H(C[5a]C[5,5a]C[5a,6])	C[5a](C[5a,6]N[5a,6]C[6])(C[5,5a]C[5,5a]2)(H){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]C[5a])(C[5,5a]N[5a,6]C[5])(C[5a]C[5a,6]H){1|B<4>,1|H<1>,1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5,5a]C[5a,6])	127.1120	0.000	1	127.1120	0.000	1	127.1120	0.000	1	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[6a]C[5])	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,5|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[6a]C[5]){6|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	128.0960	0.000	1	128.0960	0.000	1	128.0960	0.000	1	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6])(C[5a]C[5a,6a]H)(C[5]C[5,6]C){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5,5a])	126.4560	0.000	1	126.4560	0.000	1	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|O<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.5580	0.000	1	126.7445	0.070	2	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|O<1>,1|O<2>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5,6a])(C[5a]C[5a,6a]H)(C[5]C[5,6a]O){4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.9310	0.000	1	126.7445	0.070	2	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,1|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]C){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.3720	0.000	1	126.3720	0.000	1	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|N<3>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]C[5]N){1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.5860	0.000	1	126.5860	0.000	1	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|N<3>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]C){1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	128.8980	0.000	1	128.8980	0.000	1	126.9668	0.932	6	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(N[5]C[5]S)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(N[5]C[5]S){3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	127.5220	0.360	3	127.5220	0.130	3	127.5220	0.130	3	125.5250	1.953	217	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]O[5]HH)	H(C[5a]C[5,5a]2)	C[5a](C[5,5a]C[5,5a]C[5])(C[5,5a]N[5,5a]C[5])(H){1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[5,5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]O[5]HH){2|C<4>,2|H<1>}	H(C[5a]C[5,5a]2)	127.5700	0.000	1	127.5700	0.000	1	127.5700	0.000	1	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH)	H(C[5a]C[5,5a]2)	C[5a](C[5,5a]C[5,5a]C[5])(C[5,5a]N[5,5a]C[5])(H){1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[5,5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5,5a]H)(C[5]S[5]HH){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5,5a]2)	127.6160	0.000	1	127.6160	0.000	1	127.6160	0.000	1	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){1|C<2>,2|C<3>,3|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CC){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	124.3500	0.000	1	124.3500	0.000	1	125.4872	4.280	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH){1|C<3>,1|O<1>,1|S<4>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	125.6390	0.000	1	125.6390	0.000	1	125.4872	4.280	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH){1|C<3>,1|O<1>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	129.0260	0.000	1	129.0260	0.000	1	125.4872	4.280	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]CC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|N<3>,3|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]CC){1|O<1>,3|C<4>}	H(C[5a]C[5,5a]C[5a])	124.3150	0.000	1	124.3150	0.000	1	125.4872	4.280	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HN)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HN){5|H<1>}	H(C[5a]C[5,5a]C[5a])	124.1060	0.000	1	124.1060	0.000	1	125.4872	4.280	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(S[5]C[5]OO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|O<1>,3|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(S[5]C[5]OO){1|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	124.6690	0.000	1	124.6690	0.000	1	124.9820	0.093	3	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:S[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(S[5]C[5]OO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H){2|C<3>,2|O<1>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5a]C[5a]H)(S[5]C[5]OO){1|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	125.1385	0.197	2	125.1385	0.039	2	124.9820	0.093	3	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5,5a]-3:C[5a]-3:P[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H)	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,1|P<4>,2|C<4>}	C[5,5a](N[5,5,5a]C[5,5a]In[5,5])(C[5a]C[5a]H)(P[5]N[5]CC){2|Cl<1>,1|C<3>,1|H<1>,1|N<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	126.8438	0.138	6	126.8438	0.019	6	126.8438	0.019	6	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.7380	0.000	1	127.0760	0.228	2	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|O<2>,3|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CO){2|Br<1>,2|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	127.4140	0.000	1	127.0760	0.228	2	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.6860	0.000	1	126.7320	0.004	2	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5a]C[5a]H)(C[5]N[5]CH){2|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.7780	0.000	1	126.7320	0.004	2	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]CH){1|C<3>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	127.1260	0.000	1	127.1260	0.000	1	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]C[5]HH){1|O<1>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	126.6970	0.000	1	126.6970	0.000	1	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	C[5,5a](N[5,5a]C[5a]C[5])(C[5a]C[5a]H)(C[5]N[5]HN){1|C<3>,1|O<1>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.8760	0.000	1	126.8760	0.000	1	126.9021	0.074	7	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H)	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5,5a](C[5,5a]C[5a]C[5])(C[5a]N[5a]H)(C[5]C[5]HH){3|C<3>,3|H<1>}	H(C[5a]C[5,5a]N[5a])	126.4675	0.025	2	126.4675	0.001	2	127.1104	0.370	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]C)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5,5a]N[5a])	127.7320	0.000	1	127.7320	0.000	1	127.1104	0.370	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5,5a]N[5a])	127.2890	0.000	1	127.2890	0.000	1	127.1104	0.370	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]S)(H)	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	C[5,5a](C[5,5a]N[5a]C[5])(C[5a]N[5a]H)(C[5]N[5]HH){1|C<4>,1|S<4>,2|H<1>}	H(C[5a]C[5,5a]N[5a])	127.5960	0.000	1	127.5960	0.000	1	127.1104	0.370	5	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]N[5]CC){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	127.1590	0.000	1	127.1590	0.000	1	126.9560	0.082	2	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[5]O[5]CC){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.7530	0.000	1	126.7530	0.000	1	126.9560	0.082	2	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:3:4:	3:	N[5a,6a]-3:C[5,5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(C[5]O[5]CC)	H(C[5a]N[5a,6a]C[5,5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(C[5]O[5]CC){1|O<1>,2|C<3>}	H(C[5a]N[5a,6a]C[5,5a])	126.8690	0.000	1	126.8690	0.000	1	126.8690	0.000	1	126.5574	1.267	31	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:B[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,6]S[5a])(B[5]N[5,6]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){1|N<3>,3|C<3>}	C[5,5a](C[5,5a]C[5,6]S[5a])(B[5]N[5,6]C[6a]2)(C[5a]C[5a]H){1|Si<4>,6|C<3>}	H(C[5a]C[5,5a]C[5a])	122.0410	0.000	1	122.0410	0.000	1	122.0410	0.000	1	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|O<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H){1|S<2>,2|C<3>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.7460	0.000	1	123.7460	0.000	1	123.8076	0.041	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H){2|O<2>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H){1|S<2>,2|C<3>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.7544	0.176	5	123.7544	0.031	5	123.8076	0.041	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H){2|C<3>,2|O<2>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,5]C[5,5a]O[5]2)(C[5a]C[5a]H){1|C<3>,2|C<4>,2|S<2>}	H(C[5a]C[5,5a]C[5a])	124.1350	0.000	1	124.1350	0.000	1	123.8076	0.041	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]N[5,5a]C[6]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]S[5a])(H){1|N<3>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]N[5,5a]C[6]2)(C[5a]C[5a]H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0290	0.000	1	124.0290	0.000	1	124.4360	0.655	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|C<4>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	124.8885	0.245	2	124.8885	0.060	2	124.4360	0.655	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5,6]C[5,5a]C[6]2)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|C<4>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	124.3115	1.038	4	124.3115	1.077	4	124.4360	0.655	7	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.7380	0.000	1	123.7380	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a]2)(C[5a]C[5a]H){7|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2350	0.000	1	124.2350	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]CC)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]CC)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	123.6072	0.562	6	123.6072	0.316	6	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.6136	0.129	5	123.6136	0.017	5	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]HH)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(C[5]C[5,5a]HH)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	124.5425	1.338	4	124.5425	1.791	4	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,6]S[5a])(C[5]C[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5,5a](C[5,5a]C[5,6]S[5a])(C[5]C[5,6]HH)(C[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	125.6040	0.000	1	125.6040	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]CC)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2695	0.067	2	124.2695	0.005	2	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(C[5]C[5,6a]C[6a]H)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	127.3170	0.000	1	127.3170	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]2C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){4|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]2C[5])(C[5a]C[5a]H){1|H<1>,1|S<1>,5|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5630	0.000	1	124.5630	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a]H){1|S<4>,2|C<3>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	124.1170	0.000	1	124.2935	0.062	2	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a]H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.4700	0.000	1	124.2935	0.062	2	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5,5a](C[5,5a]S[5a]C[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H){1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	125.4880	0.000	1	125.4880	0.000	1	124.2381	1.044	25	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:Ge[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(Ge[5]C[5,5a]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]C[6a]S[5a])(H){6|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(Ge[5]C[5,5a]C[6a]2)(C[5a]C[5a]H){1|S<2>,6|C<3>}	H(C[5a]C[5,5a]C[5a])	123.1400	0.000	1	123.1400	0.000	1	123.4292	0.127	5	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:Ge[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(Ge[5]C[5,5a]Ge[5]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H){1|Ge<4>,1|C<4>,2|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(Ge[5]C[5,5a]Ge[5]C)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.5015	0.367	4	123.5015	0.135	4	123.4292	0.127	5	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|O<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	127.0895	0.375	2	127.0895	0.141	2	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]O[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|O<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.1005	0.226	2	126.1005	0.051	2	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Br<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6150	0.000	1	124.6150	0.000	1	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2858	0.180	4	124.2322	0.039	6	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[5a]O)(C[5a]C[5a]H){1|H<1>,2|C<3>,2|S<2>}	H(C[5a]C[5,5a]C[5a])	124.1250	0.253	2	124.2322	0.039	6	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]C)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6358	0.288	8	124.6358	0.083	8	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0916	0.312	11	124.0916	0.097	11	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]W)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|W<6>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]W)(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.1374	0.150	7	124.1374	0.022	7	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]Au)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|Au<2>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]Au)(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.4230	0.211	2	123.4230	0.044	2	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:P[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|O<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(P[5]C[5,5a]C[6a]O)(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.1930	0.004	2	123.1930	0.000	2	124.4067	0.734	41	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(H){2|O<1>,4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.4390	0.058	2	124.4390	0.003	2	125.0227	0.792	6	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H){2|C<3>,2|O<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.2870	0.000	1	126.2870	0.000	1	125.0227	0.792	6	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H)	C[5,5a](C[5,5a]C[5,6a]S[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H){2|C<3>,2|O<1>}	C[5,5a](C[5,5a]C[5,6a]S[5a])(S[5]C[5,6a]OO)(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5,5a]C[5a])	125.9110	0.000	1	125.9110	0.000	1	125.0227	0.792	6	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H){2|C<3>,2|O<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	124.9780	0.000	1	124.9780	0.000	1	125.0227	0.792	6	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:S[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H){2|C<3>,2|O<1>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(S[5]C[5,5a]OO)(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5,5a]C[5a])	124.0820	0.000	1	124.0820	0.000	1	125.0227	0.792	6	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:Si[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]S[5a])(H){1|S<2>,5|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H){1|S<2>,6|C<3>}	H(C[5a]C[5,5a]C[5a])	122.7910	0.000	1	122.7910	0.000	1	122.8533	0.031	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:Si[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[6a]S[5a])(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[6a]S[5a])(H){6|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H){1|S<2>,6|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0510	0.000	1	123.0510	0.000	1	122.8533	0.031	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:Si[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H)	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H){4|C<3>}	C[5,5a](C[5,5a]C[5,5a]S[5a])(Si[5]C[5,5a]C[6a]2)(C[5a]C[5a]H){2|S<2>,5|C<3>}	H(C[5a]C[5,5a]C[5a])	122.7180	0.000	1	122.7180	0.000	1	122.8533	0.031	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	C[5,5a](N[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]HH)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	126.5120	0.000	1	126.5120	0.000	1	126.6230	0.025	2	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5,5a](N[5,5a]C[5a]B[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<3>,2|H<1>}	C[5,5a](N[5,5a]C[5a]B[5])(C[5]C[6a]N[5]H)(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7340	0.000	1	126.7340	0.000	1	126.6230	0.025	2	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5,5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H)	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a]H)(C[5a]N[5a]H)	H(C[5a]C[5,5a]N[5a])	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]S)(H){2|H<1>,3|C<3>}	C[5,5a](C[5,5a]C[5,6a]C[5a])(C[5]C[5,6a]C[6a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>,4|C<3>}	H(C[5a]C[5,5a]N[5a])	126.9140	0.228	2	126.9140	0.052	2	126.9140	0.052	2	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[3x5]O[5]H)(C[5a]C[5a,6a]H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5,5a])	126.5680	0.000	1	126.5680	0.000	1	126.4045	0.053	2	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5,5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,5]C[5,5]C[5]O)(C[5a]C[5a,6a]H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.2410	0.000	1	126.2410	0.000	1	126.4045	0.053	2	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[6]2N[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H){1|H<1>,1|N<3>,5|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5,6]C[6]2N[5])(C[5a]C[5a,6a]H){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.8240	0.000	1	126.8240	0.000	1	126.8240	0.000	1	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5,5])(C[5]C[6a]C[5]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5,5a](N[5,5a]C[5a,6a]C[5,5])(C[5]C[6a]C[5]C)(C[5a]C[5a,6a]H){1|N<3>,2|C<4>,5|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.9650	0.000	1	126.9650	0.000	1	126.5710	0.171	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,2|H<1>,4|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]C[5]H)(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.1410	0.000	1	126.1410	0.000	1	126.5710	0.171	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	N[5,5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|N<3>,5|C<3>}	C[5,5a](N[5,5a]C[5a,6a]C[5])(C[5]C[6a]N[5]C)(C[5a]C[5a,6a]H){1|H<1>,1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.6070	0.000	1	126.6070	0.000	1	126.5710	0.171	3	124.4632	1.314	105	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[4,5,5]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H)	C[5,5a](C[4,5,5]C[4,5,5]2C[5])(C[5,5a]N[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H){1|Ni<4>,2|C<3>,2|C<4>}	C[5,5a](C[4,5,5]C[4,5,5]2C[5])(C[5,5a]N[5a]C[5])(C[5a]C[5a]H){1|Ni<4>,1|C<4>,7|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6250	0.416	2	126.6250	0.173	2	126.6250	0.173	2	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5]C[5,5]C[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<2>,1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	126.5465	0.131	4	126.5465	0.017	4	126.2487	0.513	6	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5]C[5,5]N[5,6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){3|C<4>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	126.5040	0.000	1	126.5040	0.000	1	126.2487	0.513	6	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5,5a](C[5,5]C[5,5]N[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,5]C[5,5]N[5]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[5a]C[5,5a]C[5a])	124.8020	0.000	1	124.8020	0.000	1	126.2487	0.513	6	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]C)(H)	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]C)(H){1|H<1>,3|C<4>}	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	126.3040	0.000	1	126.3040	0.000	1	126.3135	1.533	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H)	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,3|C<4>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	127.0960	0.000	1	127.1905	0.018	2	126.3135	1.533	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H)	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5,5a](C[5,6]C[5,5,6]C[6]H)(C[5,5a]C[5,5]O[5a])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5,5a]C[5a])	127.2850	0.000	1	127.1905	0.018	2	126.3135	1.533	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	C[5,5a](C[5,6]C[5,6,6a]C[6,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){4|C<3>}	C[5,5a](C[5,6]C[5,6,6a]C[6,6a]C[6a])(C[5,5a]C[5,6a]S[5a])(C[5a]C[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5690	0.000	1	124.5690	0.000	1	126.3135	1.533	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H)	C[5,5a](C[5,6]C[5,6]C[6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5,5a](C[5,6]C[5,6]C[6]H)(N[5,5a]C[5a]C[5])(C[5a]C[5a]H){1|C<2>,2|C<3>,5|H<1>}	H(C[5a]C[5,5a]C[5a])	126.9210	0.000	1	126.9210	0.000	1	126.9210	0.000	1	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H){1|N<4>,3|C<3>}	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>,3|C<4>}	H(C[5a]C[5,5a]C[5a])	125.2440	0.047	2	125.2440	0.002	2	123.3975	4.549	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	Ga[5,5]-4:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H)	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H){1|N<4>,3|C<3>}	C[5,5a](Ga[5,5]C[5,5a]C[5,6a]N[5])(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|S<2>,3|C<3>,3|C<4>}	H(C[5a]C[5,5a]C[5a])	121.5510	0.088	2	121.5510	0.008	2	123.3975	4.549	4	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5,6]-4:N[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H)	C[5,5a](C[5,6]C[5,6]C[6,6]C)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5,5a](C[5,6]C[5,6]C[6,6]C)(N[5,5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H){2|C<3>,3|H<1>,4|C<4>}	H(C[5a]C[5a,6a]C[5,5a])	126.3730	0.000	1	126.3730	0.000	1	126.3730	0.000	1	125.7156	2.891	18	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5,5a]	H	3:3:1:	5:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	P[5,5]-5:C[5,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H)	C[5,5a](P[5,5]C[5,5a]C[6a]O[5]2)(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H){2|O<2>,3|C<3>}	C[5,5a](P[5,5]C[5,5a]C[6a]O[5]2)(C[5,5a]C[5,5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|S<2>,5|C<3>}	H(C[5a]C[5,5a]C[5a])	123.6555	1.072	10	123.6555	1.148	10	123.6555	1.148	10	123.6555	1.148	10	125.5475	2.888	474	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:2:1:	3:2:3:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]H)	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(C[5a]S[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]S[5a])	124.1200	0.000	1	124.1200	0.000	1	124.1200	0.000	1	124.1200	0.000	1	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:2:1:	3:3:2:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]B[5a])	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a])(H){1|B<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]B[5a]){1|B<3>,1|H<1>}	H(C[5a]C[5a,5a]S[5a])	124.9365	0.315	2	124.9365	0.099	2	124.9365	0.099	2	124.9365	0.099	2	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:2:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]S[5a])(H){1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]N[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,5a]N[5a])	120.6100	0.000	1	120.6100	0.000	1	120.6100	0.000	1	123.2477	5.313	3	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:2:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H)	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	C[5a,5a](C[5a]C[6a]N[5a])(C[5a,5a]N[5a]2)(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,5a]N[5a])	124.2590	0.000	1	124.2590	0.000	1	124.2590	0.000	1	123.2477	5.313	3	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:2:1:	3:3:3:	3:	C[5a,5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H)	H(C[5a]C[5a,5a]S[5a])	C[5a](C[5a,5a]C[5a,5a]2)(S[5a]C[5a])(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]S[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]S[5a])	124.8740	0.000	1	124.8740	0.000	1	124.8740	0.000	1	123.2477	5.313	3	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:O[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(O[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(O[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.1140	0.000	1	125.1140	0.000	1	125.1140	0.000	1	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.1888	0.212	9	124.1888	0.045	9	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.5254	1.313	5	124.5254	1.725	5	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2560	0.000	1	124.2560	0.000	1	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.8250	0.000	1	126.8250	0.000	1	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.0030	0.000	1	124.9845	0.001	2	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.9660	0.000	1	124.9845	0.001	2	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|Br<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.9910	0.229	2	124.9910	0.052	2	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.5923	0.319	4	123.5923	0.102	4	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.0820	0.000	1	124.1815	0.165	19	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.1240	0.069	2	124.1815	0.165	19	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.1949	0.443	16	124.1815	0.165	19	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.3470	0.000	1	124.3470	0.000	1	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5,5a]S[5a])(S[5a]C[5,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>}	H(C[5a]C[5a,5a]C[5a])	124.4510	0.000	1	124.4510	0.000	1	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.8945	0.161	2	124.2845	1.634	12	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.0698	1.426	9	124.2845	1.634	12	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.9970	0.000	1	124.2845	1.634	12	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.5577	0.191	7	124.5577	0.036	7	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|C<3>,1|I<1>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.3630	0.829	2	124.3630	0.687	2	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H){2|C<3>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|N<3>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.5940	0.000	1	124.5940	0.000	1	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(S[5a]C[5a,5a])(C[5a]C[5a]H){1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.5794	0.253	9	123.5794	0.064	9	124.2477	0.612	76	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:S[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]N[5a])(S[5a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.8720	0.000	1	127.8720	0.000	1	127.8720	0.000	1	124.3053	0.774	78	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(O[5a]C[5a])	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(O[5a]C[5a]){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	127.9407	0.232	13	127.9695	0.052	15	127.9695	0.052	15	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(O[5a]C[5a])	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|H<1>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(O[5a]C[5a]){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	128.1565	0.039	2	127.9695	0.052	15	127.9695	0.052	15	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a,6]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[5a,6]H)(S[5a]C[5a,5a]){1|B<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.6780	0.330	2	126.6780	0.109	2	126.6780	0.109	2	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a]){1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	126.9200	0.000	1	126.9200	0.000	1	126.9200	0.000	1	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H){1|O<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	125.7700	0.000	1	125.5295	0.116	2	125.5136	0.053	5	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	125.2890	0.000	1	125.5295	0.116	2	125.5136	0.053	5	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	125.5030	0.220	3	125.5030	0.048	3	125.5136	0.053	5	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H){1|O<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	127.5550	0.000	1	127.4127	0.016	3	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	127.3415	0.040	2	127.4127	0.016	3	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<2>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.5610	0.000	1	125.2492	1.129	5	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	127.0290	0.000	1	125.2492	1.129	5	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.5580	0.000	1	125.2492	1.129	5	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.6510	0.000	1	125.2492	1.129	5	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.4470	0.000	1	125.2492	1.129	5	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.8520	0.000	1	124.8520	0.000	1	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|H<1>}	H(C[5a]C[5a,5a]C[5a])	128.2985	1.363	2	128.2985	1.857	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	127.0103	0.204	3	127.3943	0.262	6	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.7783	0.415	3	127.3943	0.262	6	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	127.7085	0.218	2	127.7085	0.048	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.9230	0.077	3	123.9230	0.006	3	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|O<1>}	H(C[5a]C[5a,5a]C[5a])	125.5790	0.000	1	125.5790	0.000	1	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.5660	0.305	3	124.5529	0.429	10	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<2>}	H(C[5a]C[5a,5a]C[5a])	126.0500	0.000	1	124.5529	0.429	10	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2968	0.457	6	124.5529	0.429	10	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H){1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	123.7320	0.000	1	123.9715	0.115	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H){1|S<4>,3|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.2110	0.000	1	123.9715	0.115	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.7612	0.836	13	125.2440	1.722	26	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.6810	0.175	3	125.2440	1.722	26	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|H<1>}	H(C[5a]C[5a,5a]C[5a])	126.0406	1.642	10	125.2440	1.722	26	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.7900	0.000	1	123.7370	0.006	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<3>}	H(C[5a]C[5a,5a]C[5a])	123.6840	0.000	1	123.7370	0.006	2	125.4660	2.297	63	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,1|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|F<1>}	H(C[5a]C[5a,5a]C[5a])	126.6240	0.000	1	126.8610	0.112	2	126.8610	0.112	2	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,1|N<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,2|F<1>}	H(C[5a]C[5a,5a]C[5a])	127.0980	0.000	1	126.8610	0.112	2	126.8610	0.112	2	125.9712	2.576	88	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|N<3>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]N[5a])(C[5a]C[5a,6]H){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.0590	0.000	1	126.0590	0.000	1	126.4736	0.093	5	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]O[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|O<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]O[5a])(C[5a]C[5a,6]H){1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.7540	0.120	2	126.7540	0.014	2	126.4736	0.093	5	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]S[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,6]S[5a])(C[5a]C[5a,6]H){1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.4005	0.134	2	126.4005	0.018	2	126.4736	0.093	5	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,2|C<4>,4|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	127.3570	0.000	1	126.1515	0.959	4	126.1515	0.959	4	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a,6]N[5a,6]C[6])(C[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	125.7497	0.685	3	126.1515	0.959	4	126.1515	0.959	4	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H){5|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	126.6765	0.545	2	126.6765	0.297	2	126.6765	0.297	2	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]2)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){4|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	127.3710	0.000	1	127.3710	0.000	1	127.3710	0.000	1	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])(H)	C[5a,5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])(H){6|C<3>}	C[5a,5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a,5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	127.3500	0.000	1	127.3500	0.000	1	127.3500	0.000	1	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[6a]S[5a])(H){1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.7680	0.444	2	123.7680	0.197	2	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H){1|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Br<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2180	0.000	1	124.2180	0.000	1	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.4435	0.169	2	123.4435	0.029	2	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	122.6770	0.000	1	122.6770	0.000	1	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]2)(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	122.5790	0.389	2	122.5790	0.151	2	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,1|C<3>,2|S<2>}	H(C[5a]C[5a,5a]C[5a])	122.7660	0.000	1	122.7660	0.000	1	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.1590	0.402	26	123.1590	0.162	26	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Br<1>,1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.0810	0.000	1	123.0300	0.065	13	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,1|C<3>,2|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.0670	0.387	2	123.0300	0.065	13	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]C[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.0175	0.262	10	123.0300	0.065	13	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|C<3>,2|S<2>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|Si<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.1402	0.117	5	123.1402	0.014	5	123.1409	0.164	53	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.5710	0.082	2	124.5710	0.007	2	124.5710	0.007	2	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8870	0.000	1	125.8870	0.000	1	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Mn<6>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|Mn<6>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.6470	0.000	1	126.3004	0.204	10	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|N<3>,3|C<3>}	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|C<4>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.7075	0.022	2	126.3004	0.204	10	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Re<6>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|Re<6>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.5183	0.283	3	126.3004	0.204	10	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Ru<6>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|Ru<6>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.3468	0.485	4	126.3004	0.204	10	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]N)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]N)(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.0640	0.000	1	124.0640	0.000	1	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(C[5a]C[5a,6a]O)(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.0450	0.000	1	124.0450	0.000	1	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[6a]S[5a])(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6300	0.000	1	123.6300	0.000	1	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.0904	0.511	8	123.8158	0.141	22	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2{2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6589	0.123	14	123.8158	0.141	22	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)2{1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.3100	0.000	1	124.3100	0.000	1	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,5a](C[5a,5a]S[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.2615	0.365	8	124.2615	0.133	8	124.5107	1.182	45	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.5590	0.252	2	124.5590	0.063	2	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.4480	0.000	1	124.4480	0.000	1	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H){2|C<3>,2|C<4>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a,5a]C[5a])	125.9230	0.000	1	125.9230	0.000	1	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,5a](C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a,5a]C[5a])	126.5200	0.000	1	126.5200	0.000	1	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.0430	0.000	1	124.0430	0.000	1	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.7045	0.418	2	124.7045	0.175	2	124.9326	0.735	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[6a]O[5a])(H)	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[6a]O[5a])(H){1|B<4>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a]O[5a])(N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5a,5a]C[5a])	127.4989	0.360	14	127.4989	0.129	14	127.4989	0.129	14	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(N[5a]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a,5a](C[5a,5a]C[5a,6]N[5a])(N[5a]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	128.3000	0.000	1	128.3000	0.000	1	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.0530	0.220	25	127.0530	0.048	25	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.3600	0.065	2	124.3600	0.004	2	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.3660	0.000	1	124.3660	0.000	1	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])(H){6|C<3>}	C[5a,5a](C[5a,5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.3880	0.057	4	127.3880	0.003	4	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a,5a]C[5a])	128.3470	0.000	1	128.3470	0.000	1	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]O[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]O[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.9550	0.000	1	126.9550	0.000	1	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.4190	0.040	2	125.4190	0.002	2	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|S<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.8003	0.107	4	124.8003	0.011	4	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.7300	0.153	5	124.7766	0.285	11	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.8155	0.740	6	124.7766	0.285	11	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,5a](C[5a,5a]C[5a,5a]S[5a])(N[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.7786	0.156	14	124.7786	0.024	14	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]C)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.8463	0.126	7	124.8463	0.016	7	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a,6a]S[5a])(N[5a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.8625	0.124	4	124.8625	0.015	4	125.7847	1.505	77	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H){1|B<4>,1|C<3>,1|N<3>}	C[5a,5a](C[5a,6]N[5a,6]C[6])(N[5a,5a]B[5a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	128.6380	0.000	2	128.6380	0.000	2	128.6380	0.000	2	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){1|N<3>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6420	0.000	1	123.6420	0.000	1	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){1|S<2>,4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]S[5a]2)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6820	0.000	1	123.6820	0.000	1	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a,5a]C[5a])	126.6810	0.000	1	126.6810	0.000	1	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.8490	0.000	1	126.8490	0.000	1	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]2)(C[5a]C[5a]H){2|C<3>,2|H<1>,2|S<4>}	H(C[5a]C[5a,5a]C[5a])	127.1000	0.000	1	127.1000	0.000	1	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.4220	0.206	2	123.6483	0.175	3	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a]S[5a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.1010	0.000	1	123.6483	0.175	3	124.8624	2.845	8	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]B)(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]B)(H){4|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|B<3>,1|H<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.9550	0.000	1	124.9550	0.000	1	125.3505	0.078	4	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H){1|N<2>,5|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.4680	0.157	2	125.4823	0.013	3	125.3505	0.078	4	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a,5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H){6|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.5110	0.000	1	125.4823	0.013	3	125.3505	0.078	4	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H)	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H){4|C<3>}	C[5a,5a](N[5a,5a,6]C[5a,6]2)(C[5a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.7900	0.000	1	125.7900	0.000	1	125.7900	0.000	1	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5a]C[6a]S[5a])(H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a,5a]C[5a]S[5a])(C[5a]C[5a]H){5|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.1630	0.000	1	124.1630	0.000	1	124.1630	0.000	1	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.0214	0.106	5	127.0214	0.011	5	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,5a](N[5a,5a]C[5,5a]C[5a])(C[5a]C[5,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.9470	0.000	1	123.9470	0.000	1	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.5914	0.286	10	125.6149	0.080	11	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a,5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8500	0.000	1	125.6149	0.080	11	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8255	0.110	2	125.8255	0.012	2	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.9640	0.021	2	125.9640	0.000	2	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]C)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.7510	0.344	2	125.7510	0.118	2	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	H(C[5a]C[5a,5a]C[5a])	125.7470	0.000	1	125.7470	0.000	1	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]P)(H)	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,5a](N[5a,5a]C[5a]2)(C[5a]C[5a]H)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	H(C[5a]C[5a,5a]C[5a])	126.4390	0.000	1	126.4390	0.000	1	125.9234	0.514	25	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H)	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,5a](C[5a,5a]C[5a]2)(C[5a]N[5a]C)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,5a]N[5a])	126.8120	0.631	2	126.8120	0.398	2	126.8120	0.398	2	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:N[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]B[5a]C[6a])(H)	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]C[5a,6a]N[5a,5a])(N[5a]B[5a]C[6a])(H){7|C<3>}	C[5a,5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]B[5a]C[5a])(C[5a]N[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a,5a]N[5a])	123.5190	0.000	1	123.5190	0.000	1	123.5190	0.000	1	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]N[5a])	123.8068	0.148	6	123.8068	0.022	6	123.8544	0.048	9	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]C[6a])(H){1|H<1>,6|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]B[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a]H){5|C<3>}	H(C[5a]C[5a,5a]N[5a])	123.7525	0.037	2	123.7525	0.001	2	123.8544	0.048	9	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]N[5a])(H)	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a,5a]N[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(N[5a]B[5a]N[5a])(H){1|B<4>,1|C<4>,5|C<3>}	C[5a,5a](N[5a,5a]B[5a]C[5a])(C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,5a]N[5a])	124.3440	0.000	1	124.3440	0.000	1	123.8544	0.048	9	125.0602	2.463	265	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,5a]	H	3:3:1:	3:4:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,5a]-3:B[5a]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a,6a]C[5a,6a]C[6a])(H){2|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,5a](N[5a,5a]C[5a,6a]C[5a,6])(B[5a]N[5a,6]Cl2)(C[5a]C[5a,6a]H){4|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	125.0956	2.455	438	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6,6]	H	3:3:1:	3:4:3:	3:	C[5a,6,6]-3:C[5a]-3:H-1:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]S[5a])(H)	C[5a,6,6](C[5a,6,6]C[3x6]S[5a])(C[3x6]C[6,6]2H)(C[5a]C[5a]H)	H(C[5a]C[5a,6,6]C[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]S[5a])(H){1|C<3>,1|H<1>,1|S<2>,3|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]S[5a])(C[3x6]C[6,6]2H)(C[5a]C[5a]H){1|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a,6,6]C[5a])	123.6650	0.000	1	123.6650	0.000	1	123.6650	0.000	1	124.3830	5.218	6	124.3830	5.218	6	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6,6]	H	3:3:1:	3:4:3:	3:	C[5a,6,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H)	C[5a,6,6](N[5a,6,6]P[3x6]C[5a])(C[3x6]C[5a,6,6]2H)(C[5a]C[5a]H)	H(C[5a]C[5a,6,6]C[5a])	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H){1|P<3>,2|C<3>,2|H<1>}	C[5a,6,6](N[5a,6,6]P[3x6]C[5a])(C[3x6]C[5a,6,6]2H)(C[5a]C[5a]H){2|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a,6,6]C[5a])	123.4947	2.956	3	123.4947	8.738	3	123.4947	8.738	3	124.3830	5.218	6	124.3830	5.218	6	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6,6]	H	3:3:1:	3:4:3:	3:	C[5a,6,6]-3:N[5a]-3:H-1:	C[5a,6,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H)	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]H)	H(C[5a]C[5a,6,6]N[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6,6](C[5a,6,6]C[3x6]C[5a])(C[3x6]C[6,6]2H)(C[5a]N[5a]H){1|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a,6,6]N[5a])	126.0745	0.084	2	126.0745	0.007	2	126.0745	0.007	2	124.3830	5.218	6	124.3830	5.218	6	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a]){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a,6]S[5a])	126.9254	2.122	7	127.1520	4.086	13	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,6]S[5a])	127.3480	2.297	5	127.1520	4.086	13	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6,6a]){3|C<3>}	H(C[5a]C[5a,6]S[5a])	127.7580	0.000	1	127.1520	4.086	13	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|B<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){1|B<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	124.7110	0.000	1	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	124.9797	1.861	26	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){1|C<4>,3|H<1>}	H(C[5a]C[5a,6]S[5a])	124.6510	0.092	2	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|C<4>,1|H<1>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){2|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	124.6325	0.446	2	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){2|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	124.4900	0.000	1	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(H){1|Si<4>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]S[5a]H)(O[6]C[6]){1|Si<4>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	133.8920	0.000	1	125.1858	5.174	33	125.7415	5.570	46	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]H)(S[6]C[6,6a])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|S<2>}	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]H)(S[6]C[6,6a]){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a,6]S[5a])	125.3852	2.411	6	125.3852	5.813	6	124.6474	4.197	10	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:2:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:S[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]H)(S[6]C[6])	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	C[5a,6](C[5a,6]C[5a]S[6])(C[5a]S[5a]H)(S[6]C[6]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]S[5a])	123.5408	0.427	4	123.5408	0.182	4	124.6474	4.197	10	125.5461	5.423	56	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	130.5720	0.000	1	130.5720	0.000	1	126.4513	12.808	3	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6]N[5a])	124.6610	0.000	1	124.3910	0.146	2	126.4513	12.808	3	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|S<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]S){1|C<3>,2|C<4>}	H(C[5a]C[5a,6]N[5a])	124.1210	0.000	1	124.3910	0.146	2	126.4513	12.808	3	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H)	C[5a,6](C[6,6]C[6,6]C[6])(N[5a,6]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	C[5a,6](C[6,6]C[6,6]C[6])(N[5a,6]C[5a]C[6])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	124.3370	0.000	1	124.3370	0.000	1	124.3370	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H)	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]N[6a])(C[5a,6]N[5a]C[6])(C[5a]N[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	124.0810	0.310	2	124.0810	0.096	2	124.0810	0.096	2	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a]N[5a])(H){3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	125.2020	0.000	1	125.2020	0.000	1	125.2020	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	124.7290	0.000	1	124.7290	0.000	1	124.7290	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	124.4350	0.000	1	124.4350	0.000	1	124.4350	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H)	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]N[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<4>}	C[5a,6](N[5a,6]C[6,6a]N[5a])(C[5a]N[5a]H)(N[6]S[6]C){2|C<3>,2|O<1>}	H(C[5a]C[5a,6]N[5a])	125.8380	0.000	1	125.8380	0.000	1	125.8380	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[6]C[6a]C[6])(C[5a]N[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6]N[5a])	124.6320	0.000	1	124.6320	0.000	1	124.6320	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a])(H)	C[5a,6](C[5,6]C[5,6]C[5])(C[5a,6]C[5a]C[6])(C[5a]O[5a]H)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a])(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5])(C[5a,6]C[5a]C[6])(C[5a]O[5a]H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	H(C[5a]C[5a,6]O[5a])	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[3,6]O)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[3,6]O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]O[5a])	125.2500	0.000	1	125.2500	0.000	1	124.6615	0.204	4	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]O[5a])	124.1500	0.000	1	124.1500	0.000	1	124.6615	0.204	4	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]O[6]O)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]O[6]O){1|C<3>,3|C<4>}	H(C[5a]C[5a,6]O[5a])	124.6510	0.000	1	124.6230	0.002	2	124.6615	0.204	4	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]O[6]O)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]O[6]O){2|C<3>,2|C<4>}	H(C[5a]C[5a,6]O[5a])	124.5950	0.000	1	124.6230	0.002	2	124.6615	0.204	4	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	124.6830	0.000	1	124.6830	0.000	1	124.8130	0.005	5	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H){1|C<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	124.8455	0.010	4	124.8455	0.000	4	124.8130	0.005	5	124.9858	1.839	21	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|N<2>,1|O<1>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	124.7850	0.000	1	124.6517	0.026	3	126.3549	6.386	7	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	124.5850	0.161	2	124.6517	0.026	3	126.3549	6.386	7	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](N[5a,6]C[5,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	C[5a,6](N[5a,6]C[5,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH){1|O<2>,2|C<4>}	H(C[5a]C[5a,6]N[5a])	130.8070	0.000	1	130.8070	0.000	1	126.3549	6.386	7	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]N[5a]H)(C[6]O[6]HH){1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6]N[5a])	125.4220	0.000	1	125.4220	0.000	1	126.3549	6.386	7	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]O[6]HH){1|C<4>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	127.1500	2.758	2	127.1500	7.605	2	126.3549	6.386	7	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5,5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5,5a,6]C[6])(O[5a]Se[5,5a])(H)	C[5a,6](C[5,5a,6]Se[5,5a]C[5,6])(C[5a]O[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5,5a,6]C[6])(O[5a]Se[5,5a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5,5a,6]Se[5,5a]C[5,6])(C[5a]O[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	120.1385	0.442	2	120.1385	0.195	2	120.1385	0.195	2	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	124.0640	0.085	4	124.0640	0.007	4	124.1220	0.012	8	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HO){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]O[5a])	124.2197	0.097	3	124.1800	0.013	4	124.1220	0.012	8	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(O[5a]C[5a,6])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(C[6]C[6]HO){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	124.0610	0.000	1	124.1800	0.013	4	124.1220	0.012	8	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(O[5a]C[5a,6a])(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	123.6799	0.448	8	123.6799	0.200	8	123.6799	0.200	8	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]O[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5,6]C[5a])(C[5a]O[5a]H)(C[6]C[6]HH){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]O[5a])	124.6320	0.000	1	124.6320	0.000	1	124.5140	0.022	3	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]O[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]O[5a])	124.3470	0.000	1	124.3470	0.000	1	124.5140	0.022	3	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(H)	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]O[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(H){1|C<4>,1|O<2>,2|H<1>}	C[5a,6](C[5a,6]C[5,6]N[5a])(C[5a]O[5a]H)(C[6]O[6]HH){1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6]O[5a])	124.5630	0.000	1	124.5630	0.000	1	124.5140	0.022	3	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]S[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]S[5a]H)(C[6]C[6]HH){1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a,6]S[5a])	123.6590	0.000	1	123.6590	0.000	1	123.8125	0.047	2	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:3:4:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]S[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6]C[6])(S[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[5a]S[5a]H)(C[6]C[6]HO){1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a,6]S[5a])	123.9660	0.000	1	123.9660	0.000	1	123.8125	0.047	2	124.2781	3.732	30	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H)	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(N[5a]N[5a,6])(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|P<4>}	C[5a,6](C[5a,6,6]N[5a,6]N[6,6])(C[6]C[6,6a]HP)(C[5a]N[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	123.5915	0.054	2	123.5915	0.003	2	123.5915	0.003	2	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H){2|C<3>,3|C<4>}	H(C[5a]C[5a,6]N[5a])	123.4090	0.000	1	123.4090	0.000	1	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	124.2653	0.484	14	124.2653	0.234	14	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a,6]N[5a])	123.7080	0.102	2	123.6400	0.019	4	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	123.5720	0.171	2	123.6400	0.019	4	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[6]C[6,6a]HH)(C[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	123.1980	0.000	1	123.1980	0.000	1	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6]N[5a])	129.6840	0.000	1	124.9737	9.887	4	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]O[5a])(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){5|C<4>}	H(C[5a]C[5a,6]N[5a])	123.4037	0.200	3	124.9737	9.887	4	124.1990	1.657	24	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]N[5a]C[6])(C[6]C[5,6]HH)(C[5a]N[5a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	125.3725	0.149	2	125.3725	0.022	2	125.3725	0.022	2	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H)	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(C[5a]O[5a]H)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[5a]C[6])(C[6]C[6,6]HH)(C[5a]O[5a]H){1|O<1>,2|C<4>,2|O<2>}	H(C[5a]C[5a,6]O[5a])	124.8640	0.189	4	124.8640	0.036	4	124.8640	0.036	4	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	3:4:3:	3:	C[5a,6]-3:S[5a]-2:H-1:	C[5a,6,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H)	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]N[5a,6]C[6a]H)(C[5a]S[5a]H)	H(C[5a]C[5a,6]S[5a])	C[5a](C[5a,6]C[5a,6,6]C[6])(S[5a]C[5a,6])(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6,6]C[5a,6]C[6,6])(C[6]N[5a,6]C[6a]H)(C[5a]S[5a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	H(C[5a]C[5a,6]S[5a])	124.2200	0.000	1	124.2200	0.000	1	124.2200	0.000	1	124.3145	1.346	33	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	4:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5,6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H)	C[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5a,6]C[5,6,6]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5,6,6]C[5a,6])(N[5a]N[5a])(H){1|H<1>,4|C<4>}	C[5a,6](C[5,6,6]C[5,5,6]C[5,6,6]H)(C[5a,6]C[5,6,6]N[5a])(C[5a]N[5a]H){1|C<3>,3|H<1>,5|C<4>}	H(C[5a]C[5a,6]N[5a])	123.8490	0.000	1	123.8490	0.000	1	123.8490	0.000	1	124.2620	0.111	4	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	4:3:3:	3:	C[5a,6]-3:N[5a]-2:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H)	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|S<2>,2|N<3>}	C[5a,6](C[5,6]N[5]N[6]S[5])(C[5a,6]N[5a]N[6])(C[5a]N[5a]H){1|N<2>,2|C<4>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	124.1330	0.000	1	124.1330	0.000	1	124.1330	0.000	1	124.2620	0.111	4	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:2:1:	4:3:3:	3:	C[5a,6]-3:O[5a]-2:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a])(H)	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]O[5a]H)	H(C[5a]C[5a,6]O[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(O[5a]C[5a])(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5,6]C[5,6]O[5]H)(C[5a,6]C[5a]C[6])(C[5a]O[5a]H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]O[5a])	124.5330	0.000	2	124.5330	0.000	2	124.5330	0.000	2	124.2620	0.111	4	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(O[6]B[6,6])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(O[6]B[6,6]){1|C<3>,1|F<1>,1|H<1>,2|N<3>}	H(C[5a]C[5a,6]C[5a])	124.0310	0.000	1	124.0310	0.000	1	124.2255	0.076	2	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(O[6]C[4x6])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>}	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(O[6]C[4x6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	124.4200	0.000	1	124.4200	0.000	1	124.2255	0.076	2	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H)(O[6]B[6])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H)(O[6]B[6]){1|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	127.3590	0.000	1	127.3590	0.000	1	127.6823	0.079	3	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(O[6]S[6])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H){1|C<3>,1|S<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(O[6]S[6]){1|C<4>,1|N<2>,1|N<3>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	127.8440	0.017	2	127.8440	0.000	2	127.6823	0.079	3	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]N[5a]H)(O[6]C[6])	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]O[6])(N[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	C[5a,6](C[5a,6]C[5a]O[6])(C[5a]N[5a]H)(O[6]C[6]){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	126.0060	0.000	1	126.0060	0.000	1	126.0060	0.000	1	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:O[6]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]O[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(O[6]C[6,6a])	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]O[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(O[6]C[6,6a]){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	128.0170	0.000	1	128.0170	0.000	1	128.0170	0.000	1	126.5030	2.886	7	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C){1|N<3>,1|O<2>,2|C<3>,2|F<1>}	H(C[5a]C[5a,5a]C[5a,6])	128.0105	0.153	13	128.0105	0.023	13	127.8767	0.231	17	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]H){1|N<3>,1|O<2>,2|C<3>,2|F<1>}	H(C[5a]C[5a,5a]C[5a,6])	128.2070	0.075	2	128.2070	0.006	2	127.8767	0.231	17	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[5a]C[5a,5a]H)(C[6]C[5a,6]C){1|N<3>,1|S<2>,2|C<3>,2|F<1>}	H(C[5a]C[5a,5a]C[5a,6])	126.6770	0.290	2	126.6770	0.084	2	127.8767	0.231	17	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|N<3>,4|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){2|F<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.1800	0.000	1	126.4650	0.056	6	126.4650	0.056	6	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|O<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){1|N<3>,1|O<2>,2|F<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.7465	0.063	2	126.4650	0.056	6	126.4650	0.056	6	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]C[5a,6])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|S<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a,5a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,5a]H){1|N<3>,1|S<2>,2|F<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a,6])	126.3723	0.069	3	126.4650	0.056	6	126.4650	0.056	6	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5,5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5,5a]C[5,5a]2)(H)	C[5a,6](N[5a,6]C[5,5a]B[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]H)	H(C[5a]C[5,5a]C[5a,6])	C[5a](C[5a,6]N[5a,6]C[6])(C[5,5a]C[5,5a]2)(H){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5,5a]B[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5,5a]C[5a,6])	126.9890	0.000	1	126.9890	0.000	1	126.9890	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](C[5a,6]N[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,4|C<3>}	C[5a,6](C[5a,6]N[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a,6]H){1|B<4>,1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6]2)	126.4333	0.080	4	126.4333	0.006	4	126.4333	0.006	4	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]H)(C[6]C[5a,6]C)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[6])(C[5a]C[5a,6]H)(C[6]C[5a,6]C){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6]2)	126.0220	0.178	2	126.0220	0.032	2	125.8920	0.067	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a,6]H)(C[6]C[6]H)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a,6]H)(C[6]C[6]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]2)	125.6320	0.000	1	125.6320	0.000	1	125.8920	0.067	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]2)	126.4865	0.062	4	126.4865	0.004	4	126.4865	0.004	4	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3530	0.000	1	126.3530	0.000	1	126.3530	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5480	0.000	1	126.2605	0.165	2	126.2780	0.084	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9730	0.000	1	126.2605	0.165	2	126.2780	0.084	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6](C[6,6a]N[6,6a]N[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6](C[6,6a]N[6,6a]N[6a])(N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3130	0.000	1	126.3130	0.000	1	126.2780	0.084	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[5a,6a]2)(H){1|B<4>,1|S<2>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5355	0.125	2	126.5355	0.016	2	126.5355	0.016	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H)	C[5a,6](C[5a,6,6]N[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[5a,6,6]N[5a,6]C[6,6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|B<4>,1|H<1>,1|N<3>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6370	0.000	1	126.6370	0.000	1	126.6370	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]C[6,6]N[5a])(C[5,6]C[5,6]S[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H){1|Ni<4>,1|S<4>,2|C<3>}	C[5a,6](C[5a,6]C[6,6]N[5a])(C[5,6]C[5,6]S[5])(C[5a]C[5a]H){1|Ni<4>,1|P<4>,2|O<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7130	0.037	2	126.7130	0.001	2	126.7130	0.001	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){1|O<2>,1|P<4>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	123.9250	0.000	1	124.5986	1.620	7	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){1|P<4>,1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.7280	0.000	1	124.5986	1.620	7	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){1|O<1>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.2092	1.439	4	124.5986	1.620	7	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){1|P<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	123.7000	0.000	1	124.5986	1.620	7	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<2>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6170	0.000	1	123.8577	0.045	3	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|C<4>,1|O<1>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	124.0120	0.000	1	123.8577	0.045	3	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<4>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]C[5a])(C[5a,6]S[5a]P[6])(C[5a]C[5a]H){1|C<4>,1|S<1>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	123.9440	0.000	1	123.8577	0.045	3	124.3763	1.218	10	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:B[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|N<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(B[6]B[6]N){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	122.7465	0.070	2	122.7465	0.005	2	122.7465	0.005	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8610	0.000	1	125.8610	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|H<1>,2|C<2>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2630	0.000	1	126.2630	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	125.9030	0.000	1	126.2060	0.682	10	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	125.8005	0.414	2	126.2060	0.682	10	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3651	0.946	7	126.2060	0.682	10	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7485	0.071	2	126.7485	0.005	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|O<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7850	0.000	1	126.7850	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H){1|N<3>,1|O<1>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.5830	0.000	1	125.6565	7.423	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H){1|N<3>,1|O<1>,3|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.7300	0.000	1	125.6565	7.423	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8380	0.000	1	126.8380	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	126.4370	0.000	1	126.4370	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1900	0.000	1	126.5203	0.086	3	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<2>,1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6220	0.000	1	126.5203	0.086	3	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|O<1>,2|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7490	0.000	1	126.5203	0.086	3	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.5130	0.000	1	127.5130	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<4>,1|H<1>,1|N<3>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	126.8410	0.000	1	126.7385	0.021	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6360	0.000	1	126.7385	0.021	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]C){1|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7530	0.000	1	126.7530	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	126.6120	0.000	1	126.6120	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ir<6>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7525	0.121	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ir<7>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3390	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Li<4>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0003	0.125	6	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<7>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6422	0.138	10	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<8>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6415	0.248	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<8>,1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9000	0.197	4	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<7>,1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6178	0.288	10	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<8>,1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4530	0.444	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<9>,1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1560	0.358	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.5470	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Cu<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5545	0.023	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pt<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4243	0.223	16	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pt<6>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5845	0.135	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|P<4>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pd<4>,1|C<3>,1|P<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	124.6718	2.999	5	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|P<4>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<4>,1|C<3>,1|P<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	128.0593	3.605	3	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Cu<5>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4970	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pd<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7450	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pt<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6330	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<7>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	127.2860	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){2|Cu<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.3677	0.389	3	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Fe<4>,1|Li<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0520	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|Li<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Fe<4>,2|Li<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9740	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Cu<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1980	0.093	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pd<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.9825	0.028	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pt<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1673	0.294	7	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pt<5>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3350	0.181	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<5>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3240	0.088	2	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6840	1.781	4	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<5>,1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8770	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Rh<6>,1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9930	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Pd<4>,1|Si<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4388	0.147	6	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<7>,1|Si<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5400	0.118	4	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Ru<9>,1|Si<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5760	0.000	1	126.5396	1.004	109	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cl<1>,1|Si<4>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]Cl){1|Ru<9>,1|Si<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8100	0.000	1	126.8100	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]N)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]C[5a]H)(C[6]N[6]N){1|Cu<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8540	0.000	1	126.8540	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9745	0.053	2	126.9745	0.003	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|Br<1>,1|C<3>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	124.4945	0.052	2	124.4945	0.003	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|Br<1>,1|H<1>,1|N<3>,1|S<1>}	H(C[5a]C[5a,6]C[5a])	124.7720	0.000	1	124.7720	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|O<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.8380	0.199	2	123.8380	0.040	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Cl)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Cl)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|Cl<1>,1|C<3>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	124.2400	0.236	2	124.2400	0.056	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|F<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	125.1545	0.028	2	125.1545	0.001	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]C){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	123.6020	0.000	1	123.6020	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[6,6]S[5a])(C[5a]C[5a]H)(C[6]C[5,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a,6](C[5a,6]C[6,6]S[5a])(C[5a]C[5a]H)(C[6]C[5,6]H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6800	0.000	1	123.6800	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]O){1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	124.1740	0.000	1	124.1740	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|N<3>,1|S<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	124.0650	0.000	1	124.0650	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]N)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<2>,2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]N){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7310	0.000	1	126.7310	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|C<3>,1|I<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	124.4445	3.859	2	124.4445	14.889	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|H<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,1|I<1>,1|N<3>,1|S<1>}	H(C[5a]C[5a,6]C[5a])	124.2890	0.000	1	124.2890	0.000	1	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)(C[6]C[6]O){1|Si<4>,1|C<3>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	123.1455	0.023	2	123.1455	0.001	2	126.2600	1.492	159	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(N[6]C[6]C){2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	124.4260	0.000	1	124.4260	0.000	1	124.4260	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|O<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){1|Ni<4>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4620	0.059	2	126.4620	0.004	2	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Zn<5>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6])(C[5a]C[5a]H){1|Zn<5>,1|O<2>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2380	0.047	2	126.2380	0.002	2	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.0085	0.365	6	127.0085	0.133	6	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	128.9080	0.000	1	128.9080	0.000	1	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6a]N[6])(C[5a]C[5a]H){1|Ir<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1747	0.356	3	127.1747	0.127	3	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	C[5a,6](C[5a,6]S[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	123.5595	0.026	2	123.5595	0.001	2	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	127.8870	0.000	1	127.8870	0.000	1	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6a]N[6])(C[5a]C[5a]H){1|Ir<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	123.5485	0.056	2	123.5485	0.003	2	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|O<1>,2|C<3>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|I<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	125.0640	0.000	1	125.0640	0.000	1	126.2525	2.487	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1380	0.000	1	126.1380	0.000	1	126.2845	0.043	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](C[5a,6]N[5a,6]N[5a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4310	0.000	1	126.4310	0.000	1	126.2845	0.043	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H){1|Ni<4>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|Ni<4>,1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.9260	0.000	1	126.9260	0.000	1	125.0307	2.695	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H){3|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(N[6,6]C[6,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,7|H<1>}	H(C[5a]C[5a,6]C[5a])	124.0830	0.034	2	124.0830	0.001	2	125.0307	2.695	3	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(N[6]C[6,6a]H)(C[5a]C[5a]H){1|Ni<4>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	127.4280	0.000	1	127.4280	0.000	1	124.3146	2.003	7	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:N[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a,6](C[5a,6]S[5a]S[6])(N[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	123.7957	0.376	6	123.7957	0.141	6	124.3146	2.003	7	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a,6](C[6,6]C[5a,6,6]N[6])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](C[6,6]C[5a,6,6]N[6])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|C<3>,2|F<1>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6950	0.000	1	126.6950	0.000	1	126.6950	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8810	0.000	1	128.0655	2.806	2	128.0655	2.806	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|N<3>,1|S<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	129.2500	0.000	1	128.0655	2.806	2	128.0655	2.806	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H){1|C<2>,1|C<4>,4|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	125.6200	0.000	1	125.8037	0.026	3	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8955	0.025	2	125.8037	0.026	3	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<4>,2|C<3>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3760	0.000	1	126.3760	0.000	1	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.5840	0.000	1	127.5840	0.000	1	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|N<3>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	127.6250	0.000	1	127.6250	0.000	1	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H){3|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(N[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1060	0.085	2	127.1060	0.007	2	126.6510	0.646	8	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1875	0.046	2	126.1875	0.002	2	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8065	0.104	2	126.8065	0.011	2	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7215	0.160	4	126.6731	0.060	16	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6463	0.254	3	126.6731	0.060	16	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Br<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5874	0.290	7	126.6731	0.060	16	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|Pd<4>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.9165	0.012	2	126.6731	0.060	16	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<2>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1760	0.000	1	126.1318	0.030	4	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1170	0.210	3	126.1318	0.030	4	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(H){1|Fe<10>,1|B<4>,1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8960	0.000	1	125.8960	0.000	1	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6])(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3235	0.063	2	126.3235	0.004	2	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8422	0.234	10	125.8422	0.055	10	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|B<4>,1|C<2>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|C<2>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8945	0.037	2	126.7761	0.047	14	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8060	0.219	10	126.7761	0.047	14	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|Cl<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5085	0.052	2	126.7761	0.047	14	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3440	0.000	1	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|C<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	124.8805	1.631	2	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1010	0.000	1	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3710	0.281	9	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){2|C<3>,2|F<1>,2|H<1>,2|N<3>}	H(C[5a]C[5a,6]C[5a])	126.1103	0.321	4	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0960	0.000	1	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3505	0.059	2	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[5a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<2>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7910	0.000	1	126.2178	0.431	21	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<2>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3120	0.044	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0185	0.594	34	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3640	0.120	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|C<4>,1|F<1>,1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3380	0.028	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|F<1>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3995	0.026	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3900	0.287	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5945	0.134	2	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2887	0.179	137	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,2|F<1>,2|N<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8932	0.237	13	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|O<2>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5763	0.378	4	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|S<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|S<4>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2870	0.000	1	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|H<2>,1|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9340	0.155	4	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|F<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2213	0.186	38	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7616	0.697	5	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1434	0.139	9	126.1962	0.108	257	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.6490	0.429	2	125.6490	0.184	2	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|P<4>,3|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]P[6])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.4750	0.100	2	125.4750	0.010	2	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|H<1>,1|I<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8417	0.128	4	126.8417	0.016	4	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H)	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](C[6]C[5a,6]C[6a])(N[5a,6]C[5a]B[6])(C[5a]C[5a]H){1|Si<4>,1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7400	0.000	1	125.7400	0.000	1	126.2351	0.154	338	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]C[6])(H)	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]C[6])(H){1|Ga<4>,5|C<3>}	C[5a,6](N[5,5a,6]Ga[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1100	0.000	1	126.1100	0.000	1	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9137	0.063	4	125.9819	0.045	18	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9115	0.156	2	125.9819	0.045	18	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0216	0.272	10	125.9819	0.045	18	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5,5a,6]Ge[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9900	0.100	2	125.9819	0.045	18	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<5>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	122.7860	0.000	1	122.7860	0.000	1	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<5>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.1390	1.342	3	125.6368	0.523	10	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<6>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8720	0.018	2	125.6368	0.523	10	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5,5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<6>,3|C<3>}	C[5a,6](N[5,5a,6]P[5,3x6]C[5,5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8414	0.109	5	125.6368	0.523	10	125.7646	0.534	30	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H)	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6](N[5a,5a,6]C[5a,5a]C[5a,6])(C[5a]C[5a]H)(C[6]C[6]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.1745	0.053	2	125.1745	0.003	2	125.1745	0.003	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[5a,6])(C[5a]C[5a,6]C[6a])(H)	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[5a,6])(C[5a]C[5a,6]C[6a])(H){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[6,6])(C[5a,6]C[5a,6]S[5a])(C[5a]C[5a]H){1|F<1>,1|N<2>,1|N<3>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0210	0.000	1	126.0210	0.000	1	126.0210	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[6,6,6a]N[5a,6])(C[5a]C[5a]H)(C[6]C[6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[6,6,6a]N[5a,6])(C[5a]C[5a]H)(C[6]C[6]C){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4080	0.000	1	126.4080	0.000	1	126.4080	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5789	0.148	8	126.5789	0.022	8	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<3>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4650	0.047	2	126.4650	0.002	2	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|N<3>,2|H<1>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1330	0.155	4	126.1655	0.027	6	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2305	0.223	2	126.1655	0.027	6	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2830	0.078	2	126.3512	0.056	4	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>,3|O<2>}	H(C[5a]C[5a,6]C[5a])	126.4195	0.380	2	126.3512	0.056	4	126.3979	0.056	20	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	C[5a,6](N[5a,6,6]B[6,6,6a]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.3650	0.075	3	125.3650	0.006	3	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|S<2>,2|N<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9957	0.169	6	125.9957	0.028	6	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8473	0.195	10	125.8811	0.040	89	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9187	0.167	7	125.8811	0.040	89	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8804	0.222	46	125.8811	0.040	89	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8425	0.123	11	125.8811	0.040	89	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]B[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9168	0.199	15	125.8811	0.040	89	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1725	0.005	2	126.1725	0.000	2	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3124	0.177	11	126.3804	0.025	22	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<6>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,1|O<3>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4710	0.110	7	126.3804	0.025	22	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<6>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4087	0.084	4	126.3804	0.025	22	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>,3|N<3>}	H(C[5a]C[5a,6]C[5a])	126.1405	0.078	2	126.1405	0.006	2	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]P)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|P<4>,2|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ga[4x6])(C[6]C[5a,6]P)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>,3|N<3>}	H(C[5a]C[5a,6]C[5a])	126.0390	0.102	2	126.0390	0.010	2	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8817	0.339	4	125.9502	0.087	6	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0870	0.190	2	125.9502	0.087	6	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Ge[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,4|C<3>,4|N<3>}	H(C[5a]C[5a,6]C[5a])	125.9813	0.130	7	125.9813	0.017	7	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|In<5>,1|C<4>,2|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]In[4x6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H){1|Fe<10>,1|H<1>,2|C<3>,3|C<4>,3|N<3>}	H(C[5a]C[5a,6]C[5a])	126.0856	0.292	7	126.0856	0.086	7	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1830	0.346	2	126.1130	0.074	4	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[3x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,3|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0430	0.287	2	126.1130	0.074	4	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<6>,3|C<3>}	C[5a,6](N[5a,6,6]C[5a,6]Si[4x6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<3>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0327	0.288	4	126.0327	0.083	4	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<4>,3|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8660	0.047	4	125.8890	0.092	8	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a,6](N[5a,6,6]Ga[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<3>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9120	0.459	4	125.8890	0.092	8	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8808	0.217	8	125.7924	0.080	43	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|F<1>,1|H<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7970	0.384	4	125.7924	0.080	43	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7587	0.300	27	125.7924	0.080	43	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a,6](N[5a,6,6]Ge[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8388	0.209	4	125.7924	0.080	43	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<5>,3|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	122.0560	0.000	1	122.0560	0.000	1	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<5>,3|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,3|N<3>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.6990	1.260	6	125.8251	0.484	20	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<6>,3|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|F<1>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9603	0.314	4	125.8251	0.484	20	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<6>,3|C<3>}	C[5a,6](N[5a,6,6]P[5,3x6]C[5a,6])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|O<2>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8466	0.295	10	125.8251	0.484	20	125.9118	0.183	226	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|B<3>,3|C<3>}	C[5a,6](N[5a,6,6a]B[6,6,6a]C[5a,6a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5425	0.096	4	125.5425	0.009	4	125.9198	0.719	5	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6]C[6a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a,6](N[5a,6,6a]C[6,6a,6a]C[5a,6a])(C[6]C[6a]C[6])(C[5a]C[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a,6]C[5a])	127.4290	0.000	1	127.4290	0.000	1	125.9198	0.719	5	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6195	0.095	2	126.5252	0.083	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2410	0.000	2	126.5252	0.083	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9050	0.000	1	126.5252	0.083	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){2|Br<1>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5660	0.000	1	126.5660	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[5,6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[5,6]O){2|Br<1>,1|H<1>,1|N<2>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.7260	0.000	1	126.7260	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]C[6]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	125.9250	0.010	2	125.9250	0.000	2	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){1|Br<1>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1040	0.184	3	126.1040	0.034	3	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.3720	0.355	2	126.5604	0.084	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6585	0.296	2	126.5604	0.084	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6,6]H){1|B<4>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7410	0.000	1	126.5604	0.084	5	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[5a]C[5a]H)(C[6]N[6]H){1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5460	0.000	1	126.5460	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6,6]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2680	0.000	1	126.2680	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]H){3|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1240	0.000	1	126.1240	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|O<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]O){3|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4030	0.119	2	126.4030	0.014	2	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5180	0.000	1	126.5180	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|Br<1>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3313	0.046	3	126.4428	0.016	12	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2580	0.000	1	126.4428	0.016	12	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4230	0.090	3	126.4428	0.016	12	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5390	0.025	3	126.4428	0.016	12	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5880	0.088	2	126.4428	0.016	12	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]O){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4540	0.000	1	126.4540	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6,6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[6,6]C[5a])(C[5a]C[5a]H)(C[6]C[6,6]C){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1140	0.000	1	126.1140	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]Si)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]Si){2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.6050	0.000	1	125.6050	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4445	0.306	2	126.4445	0.094	2	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]N)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]N){2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4180	0.000	1	126.4180	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]N[6,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|N<3>}	C[5a,6](N[5a,6]N[6,6]C[5a])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4440	0.000	1	126.4440	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]O){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2930	0.000	1	126.2930	0.000	1	126.3878	0.070	43	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(N[6]C[6]Pd)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H){1|Pd<4>,2|C<3>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(N[6]C[6]Pd){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.4090	0.000	1	127.4090	0.000	1	127.4090	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H){1|B<4>,1|C<4>,1|S<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.2460	0.000	1	126.2460	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|Br<1>,1|Pd<4>,1|C<3>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	127.1550	0.000	1	127.1550	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.6760	0.000	1	125.6760	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|In<6>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,3|C<3>,5|N<3>}	H(C[5a]C[5a,6]C[5a])	126.0207	0.098	4	126.0207	0.010	4	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	127.2010	0.000	1	126.8837	0.031	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){2|Cl<1>,1|B<4>,1|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.8202	0.091	5	126.8837	0.031	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){2|Cl<1>,1|C<3>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.8925	0.306	4	126.8925	0.093	4	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]B[5,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2200	0.331	4	126.2200	0.110	4	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1282	0.144	4	126.3913	0.054	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a,6](N[5a,6]B[5a,6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4790	0.186	12	126.3913	0.054	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<4>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|N<4>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4140	0.000	1	126.4140	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3740	0.134	28	126.2607	0.037	75	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2034	0.201	14	126.2607	0.037	75	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.2540	0.107	4	126.2607	0.037	75	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2147	0.184	25	126.2607	0.037	75	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|C<4>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.9625	0.157	4	126.2607	0.037	75	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[5])(C[5a]C[5a]H){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1028	0.087	6	126.1028	0.007	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|C<4>,2|F<1>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7105	0.045	2	126.4403	0.059	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]C[6])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3053	0.157	4	126.4403	0.059	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Cl)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5508	0.095	6	126.5508	0.009	6	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.4385	1.617	2	126.2151	0.292	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.3397	0.152	10	126.2151	0.292	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4007	0.131	3	126.2151	0.292	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.9650	0.000	1	126.2151	0.292	16	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3703	0.161	28	126.3383	0.044	30	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]N)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.8895	0.366	2	126.3383	0.044	30	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4672	0.223	20	126.4672	0.050	20	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|B<4>,1|C<3>,1|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]Pt)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1299	0.321	18	126.1299	0.103	18	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|S<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.4210	0.000	1	125.8371	0.377	7	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.9753	0.754	3	125.8371	0.377	7	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|S<2>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]S)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|N<3>,1|S<2>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	125.5043	0.443	3	125.8371	0.377	7	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5350	0.000	1	125.5350	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5a,6]O)(C[5a]C[5a]H){1|C<3>,1|N<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2015	0.066	2	126.2015	0.004	2	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[6,6a]O)(C[5a]C[5a]H){2|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.0860	0.000	1	126.0860	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]Ga[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ga<6>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]Ga[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,3|C<3>,5|N<3>}	H(C[5a]C[5a,6]C[5a])	126.4882	0.122	12	126.4882	0.015	12	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|In<6>,1|H<1>,2|C<3>}	C[5a,6](N[5a,6]In[3x6]C[5a])(C[6]C[5a,6]C[6a])(C[5a]C[5a]H){2|H<1>,3|C<3>,5|N<3>}	H(C[5a]C[5a,6]C[5a])	126.2834	0.205	9	126.2834	0.042	9	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5a,6]H)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|I<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	124.9290	0.000	1	124.9290	0.000	1	126.3032	0.111	248	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a,6]-3:H-1:	N[5a,6]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a,6]C[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]B[5,6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]N[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(N[5a,6]C[5a,6]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6]B[5,6])(C[6,6a]C[6,6a]C[6a])(C[5a]N[5a,6]H){1|H<1>,2|O<2>,5|C<3>}	H(C[5a]C[5a,6]N[5a,6])	130.7030	0.303	2	130.7030	0.092	2	130.7030	0.092	2	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	B[6,6a]-3:C[5a,6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H)	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]B[6,6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a,6](B[6,6a]C[6,6a,6a]C[6a,6a])(C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H){1|C<4>,6|C<3>}	H(C[5a]C[5a,6]N[5a])	124.4860	0.000	1	124.4860	0.000	1	124.4860	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6]C[6,6]2)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6,6]C[6,6]2)(C[5a]N[5a]H){2|C<3>,2|H<1>,4|C<4>}	H(C[5a]C[5a,6]N[5a])	125.1690	0.000	1	125.1690	0.000	1	125.1690	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]C)(H)	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]2)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]C[5a,6a]C[5a,6])(C[5a,6]C[5,6]C[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	H(C[5a]C[5a,6]N[5a])	125.9700	0.000	1	125.9700	0.000	1	125.9700	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H){1|O<1>,2|N<3>}	C[5a,6](C[5a,6]N[5a]N[6])(C[5a]N[5a]H)(C[6]N[6]O){1|C<3>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	128.3200	0.000	1	128.3200	0.000	1	128.3200	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[6,6a]-3:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H)	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[6,6a]C[6,6a]C[6a])(C[5a,6]C[3,6]C[5a])(C[5a]N[5a]H){1|S<4>,2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	126.0510	0.000	1	126.0510	0.000	1	126.0510	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]Se[5a,5a]C[6a])(H)	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(N[5a]Se[5a,5a]C[6a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6](N[5a,5a,6]Se[5a,5a]C[5a,6])(C[5a]N[5a]H)(C[6]C[6]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	123.3490	0.000	1	123.3490	0.000	1	123.3490	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(H)	C[5a,6](N[5a,6]N[5,6]C[5a])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(H){1|Ir<8>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]N[5,6]C[5a])(C[5a]N[5a]H)(C[6]C[6]H){1|Ir<8>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	126.0240	0.000	1	126.1760	0.046	2	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(H)	C[5a,6](N[5a,6]N[5,6]C[5a])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C)(H){1|Rh<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a,6](N[5a,6]N[5,6]C[5a])(C[5a]N[5a]H)(C[6]C[6]H){1|Rh<6>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	126.3280	0.000	1	126.1760	0.046	2	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6])(H){1|Re<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|Re<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	127.1175	0.173	2	127.1175	0.030	2	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|Ir<6>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|Ir<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	126.5936	0.379	5	126.5422	0.131	6	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	126.2850	0.000	1	126.5422	0.131	6	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]C[6a])(H){1|Pd<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]N[5a]H)(C[6]C[6]H){1|Pd<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	126.4540	0.194	4	126.4540	0.037	4	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]N[5])(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a]N[5])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	126.9590	0.000	1	126.9590	0.000	1	126.5743	0.140	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]H)(C[6]C[6a]C[6])	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6])(C[5a]C[5a,6a]H)(C[6]C[6a]C[6]){1|N<3>,6|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3090	0.000	1	126.3090	0.000	1	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]C[6]C)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]C[6]C){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9370	0.000	1	125.9370	0.000	1	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]O){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1860	0.197	2	126.1860	0.039	2	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6,6a]C)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6,6a]C){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.2890	0.027	2	126.2890	0.001	2	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H){1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3175	0.015	2	126.1920	0.047	3	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]H){1|N<2>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9410	0.000	1	126.1920	0.047	3	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]O){2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5530	0.000	1	126.5530	0.000	1	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]C)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]C){1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4220	0.000	1	126.4220	0.000	1	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.2710	0.000	1	126.2300	0.010	3	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]N[6]O){1|C<4>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.2095	0.129	2	126.2300	0.010	3	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]O[6]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]O[6]O){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.5250	0.000	1	126.5250	0.000	1	126.2641	0.034	15	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(N[6]C[6]C){1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5890	0.000	1	126.5890	0.000	1	126.5890	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.0042	0.297	6	126.0042	0.088	6	126.3349	0.140	14	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5770	0.269	2	126.5830	0.033	8	126.3349	0.140	14	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.6307	0.196	3	126.5830	0.033	8	126.3349	0.140	14	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.7560	0.000	1	126.5830	0.033	8	126.3349	0.140	14	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6](N[5a,6]C[5a,6a]B[6])(C[6]C[5a,6]C[6a])(C[5a]C[5a,6a]H){1|N<3>,2|F<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4310	0.044	2	126.5830	0.033	8	126.3349	0.140	14	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6a]C[6])	H(C[5a]C[5a,6]N[5a,6])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a,6]N[5a,6]C[6])(H){6|C<3>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]N[5a,6]H)(C[6]C[6a]C[6]){1|H<1>,6|C<3>}	H(C[5a]C[5a,6]N[5a,6])	126.7170	0.000	1	126.7170	0.000	1	126.7170	0.000	1	126.1944	0.582	1228	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6]C[6]HH){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]2)	126.1455	0.197	2	126.2447	0.049	3	126.0980	0.119	4	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5a,6](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]2)	126.4430	0.000	1	126.2447	0.049	3	126.0980	0.119	4	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](C[5a,6]N[5a,6]N[6])(C[5a]C[5a,6]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C[5a,6](C[5a,6]N[5a,6]N[6])(C[5a]C[5a,6]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]2)	125.6580	0.000	1	125.6580	0.000	1	126.0980	0.119	4	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]2)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a,6]N[5a,6]C[6])(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C[5a,6](N[5a,6]C[5a,6]C[6])(C[5a]C[5a,6]H)(C[6]O[6]HH){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]2)	126.1770	0.000	1	126.1770	0.000	1	126.1770	0.000	1	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	125.4900	0.000	1	125.4900	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0625	0.388	2	127.0625	0.151	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.5410	0.000	1	127.5410	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(C[6]C[6]HH){2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	122.7800	0.000	1	122.7800	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	125.8310	0.000	1	126.0405	0.079	4	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|C<4>,3|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,1|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3110	0.000	1	126.0405	0.079	4	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|H<1>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.0100	0.344	2	126.0405	0.079	4	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4050	0.000	1	126.4050	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7980	0.000	1	126.7980	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8470	0.000	1	126.9520	0.022	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO){1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0570	0.000	1	126.9520	0.022	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	127.2990	0.000	1	127.0415	0.133	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7840	0.000	1	127.0415	0.133	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)(C[6]C[6]HH){2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	123.5163	0.180	3	123.5163	0.032	3	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6125	0.114	2	123.6125	0.013	2	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HN){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	124.6810	0.000	1	124.6810	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO){1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	123.8160	0.000	1	123.8160	0.000	1	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.9760	0.481	4	123.8555	0.106	11	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<4>,1|S<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6280	0.317	2	123.8555	0.106	11	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.8958	0.146	4	123.8555	0.106	11	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6680	0.000	1	123.8555	0.106	11	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	124.0277	0.127	3	124.0277	0.016	3	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<3>,1|S<4>}	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN){1|C<4>,1|S<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	123.6270	0.000	1	123.8043	0.026	3	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<3>,1|S<4>}	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN){1|N<3>,1|S<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	123.8450	0.000	1	123.8043	0.026	3	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<4>,1|S<4>}	C[5a,6](C[5a,6]S[5a]S[6])(C[5a]C[5a]H)(C[6]C[6]HN){1|C<4>,1|S<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	123.9410	0.000	1	123.8043	0.026	3	124.8068	2.090	39	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<1>}	H(C[5a]C[5a,6]C[5a])	127.5060	3.813	3	126.6974	8.559	5	125.2804	4.369	13	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|Cl<1>,1|C<3>,1|C<4>,1|O<2>}	H(C[5a]C[5a,6]C[5a])	125.4845	0.504	2	126.6974	8.559	5	125.2804	4.369	13	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5a,6]C[5a])	124.4014	0.559	7	124.3948	0.268	8	125.2804	4.369	13	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[5a]C[5a]H)(S[6]N[6]OO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6]C[5a])	124.3480	0.000	1	124.3948	0.268	8	125.2804	4.369	13	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]C[6]HH){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1000	0.000	1	126.1000	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CC){1|C<4>,6|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2990	0.000	1	126.2990	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CH){1|C<4>,6|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1455	0.238	2	126.1455	0.057	2	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,3|C<4>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]CO){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2220	0.000	1	126.2220	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]N[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2800	0.000	1	126.2800	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3110	0.000	1	126.3110	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]CH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)(C[6]N[6]CH){2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4140	0.000	1	126.4140	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H)(C[6]N[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6]N[5a])(C[5a]C[5a]H)(C[6]N[6]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.5270	0.000	1	127.5270	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]O[6]HH){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9590	0.000	1	126.9590	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a,6](N[5a,6]N[5a]C[6])(C[5a]C[5a]H)(C[6]C[6]HO){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	127.7570	0.000	1	127.7570	0.000	1	126.5600	0.348	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]N[5a])	124.7690	0.000	1	124.7690	0.000	1	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]CH){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	125.1920	0.000	1	125.1920	0.000	1	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH){1|S<2>,2|N<2>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	124.9070	0.000	1	124.9870	0.005	3	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	125.0270	0.027	2	124.9870	0.005	3	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]N[6]CC)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]N[6]CC){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	125.3520	0.000	1	125.3520	0.000	1	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<4>,1|H<1>,1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a,6]N[5a])	125.2690	0.000	1	125.2690	0.000	1	125.0776	0.043	7	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	125.5520	0.000	1	125.5755	0.001	2	125.9513	0.424	3	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H)	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<4>,2|C<4>}	C[5a,6](C[5a,6]C[5a]N[6])(C[5a]N[5a]H)(C[6]C[6]CH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	125.5990	0.000	1	125.5755	0.001	2	125.9513	0.424	3	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]C)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[5a]N[5a]H)(C[6]C[6]HH){1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]N[5a])	126.7030	0.000	1	126.7030	0.000	1	125.9513	0.424	3	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.7790	0.000	1	125.7790	0.000	1	125.7790	0.000	1	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]CC)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5a]C[5a,6a]H)(C[6]N[6]CC){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3120	0.354	2	126.3120	0.125	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[5,6]HH)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[5,6]HH){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.0080	0.000	1	126.0080	0.000	1	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CC)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CC){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.4210	0.140	2	125.4210	0.020	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CH)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.7570	0.021	2	125.7570	0.000	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HH){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.6905	0.144	2	125.6905	0.021	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4490	0.000	1	126.2905	0.050	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6]C[6]HN){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.1320	0.000	1	126.2905	0.050	2	125.9045	0.146	11	125.3663	1.955	90	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|C<4>,2|O<2>}	H(C[5a]C[5a,6]C[5a])	124.3510	0.000	1	124.3510	0.000	1	124.4990	0.596	4	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H){1|S<2>,2|C<3>,2|C<4>,2|O<2>}	H(C[5a]C[5a,6]C[5a])	123.4660	0.000	1	123.4660	0.000	1	124.4990	0.596	4	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[3x6]C[3x6]O[6]2)(C[5a]C[5a]H){1|C<3>,1|F<1>,1|S<2>,2|C<4>,2|O<2>}	H(C[5a]C[5a,6]C[5a])	125.0895	0.054	2	125.0895	0.003	2	124.4990	0.596	4	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[5a,6]C[6,6a]N[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H){2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5730	0.000	1	126.5730	0.000	1	125.1920	1.681	5	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]C)(H)	C[5a,6](C[5a,6]C[5,6]O[5a])(C[5,6]C[5,6]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]C)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[5,6]O[5a])(C[5,6]C[5,6]C[5]H)(C[5a]C[5a]H){2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6410	0.000	1	126.6410	0.000	1	125.1920	1.681	5	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[5,6]C[5,6]O[5]2)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|S<2>,2|C<4>,2|O<2>}	H(C[5a]C[5a,6]C[5a])	124.2965	0.186	2	124.2965	0.035	2	125.1920	1.681	5	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[6,6]S[5a])(C[5,6]C[5,6]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]C[6,6]S[5a])(C[5,6]C[5,6]C[5]H)(C[5a]C[5a]H){1|C<3>,1|N<3>,1|O<1>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	124.1530	0.000	1	124.1530	0.000	1	125.1920	1.681	5	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	C[5a,6](C[5a,6]C[5a,6]S[5a])(C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H){1|S<2>,3|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	124.0410	0.047	2	124.0410	0.002	2	124.0410	0.002	2	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5]C[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5]C[6]H)(C[5a]C[5a]H){2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5700	0.000	1	126.5700	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H){1|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4720	0.245	2	126.4720	0.060	2	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5680	0.000	1	126.5680	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[5a]C[6]H)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|N<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.1160	0.000	1	126.1160	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]PdH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6]PdH)(C[5a]C[5a]H){1|Pd<5>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6840	0.000	1	126.6840	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<3>,3|C<4>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6a]C[6]C)(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.5440	0.030	2	126.5440	0.001	2	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.8300	0.000	1	126.8300	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]C[5,6]O[5a])(C[6]C[6,6]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a,6](C[5a,6]C[5,6]O[5a])(C[6]C[6,6]CH)(C[5a]C[5a]H){1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9480	0.374	3	126.9480	0.140	3	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[5,6]CH)(C[5a]C[5a]H){1|C<3>,1|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8803	0.118	3	126.8803	0.014	3	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CH)(C[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8343	0.105	3	126.7533	0.021	10	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CH)(C[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.7186	0.155	7	126.7533	0.021	10	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CO)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<2>,3|C<4>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]CO)(C[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0110	0.000	1	127.0110	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]C[6,6]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	130.0010	0.000	1	130.0010	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5a,6]C[5a])	127.1675	0.129	2	126.9598	0.037	6	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a,6](C[5a,6]O[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]O[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8560	0.113	4	126.9598	0.037	6	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6]S[5a]N[6])(C[6]C[6a]C[6]H)(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	123.1550	0.000	1	123.1550	0.000	1	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[6]N[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]C[6,6a]S[5a])(C[6]N[5,6]HH)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	123.6478	0.052	4	123.6478	0.003	4	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]CH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]C[6,6a]CH)(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.7935	0.380	2	123.7935	0.144	2	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5a,6]C[5a])	122.7010	0.000	1	123.1675	0.435	2	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a,6](C[5a,6]S[5a]C[6])(C[6]N[5,6]HH)(C[5a]C[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	123.6340	0.000	1	123.1675	0.435	2	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a,6](C[5a,6]S[5a]S[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|S<4>,2|H<1>}	C[5a,6](C[5a,6]S[5a]S[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|C<4>,1|N<3>,2|H<1>,2|O<1>}	H(C[5a]C[5a,6]C[5a])	123.3055	0.147	4	123.3055	0.022	4	125.9017	2.714	46	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a]H){2|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2140	0.000	1	126.2140	0.000	1	126.0250	0.203	3	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]C[5]H)(C[5a]C[5a]H){1|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3500	0.000	1	126.3500	0.000	1	126.0250	0.203	3	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]N[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[5,6]N[5,6]N[5]H)(C[5a]C[5a]H){1|N<2>,1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5110	0.000	1	125.5110	0.000	1	126.0250	0.203	3	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|Br<1>,1|N<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	127.5910	0.000	1	127.5910	0.000	1	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a,6](N[5a,6]C[5a]C[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9000	0.107	2	125.9000	0.012	2	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,3|H<1>}	C[5a,6](N[5a,6]C[5a]B[6])(C[6]C[5,6]HH)(C[5a]C[5a]H){1|N<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	122.6850	0.000	1	122.6850	0.000	1	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<2>,1|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.2860	0.208	2	126.0911	0.027	10	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Ag<3>,1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.1205	0.161	2	126.0911	0.027	10	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Cl<1>,1|Cu<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.0250	0.037	2	126.0911	0.027	10	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Cl<1>,1|Pd<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	125.9455	0.206	2	126.0911	0.027	10	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	C[5a,6](N[5a,6]C[5a]Ge[6])(C[6]C[5a,6]CC)(C[5a]C[5a]H){1|Pd<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	126.0785	0.033	2	126.0911	0.027	10	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5]N[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5]N[6]H)(C[5a]C[5a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2940	0.000	1	126.2940	0.000	1	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5a]N[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[5a]N[6]H)(C[5a]C[5a]H){1|O<2>,1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2350	0.000	1	126.2350	0.000	1	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]C)(C[5a]C[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4710	0.000	1	126.4710	0.000	1	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](N[5a,6]C[6,6a]C[5a])(C[6]C[6a]N[6]H)(C[5a]C[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1780	0.259	6	126.1780	0.067	6	126.0459	0.669	23	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[5,6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[5,6]C[5,6]N[5]H)(C[5a]N[5a]H){1|H<1>,3|C<4>,4|C<3>}	H(C[5a]C[5a,6]N[5a])	125.1150	0.000	1	125.1150	0.000	1	125.1150	0.000	1	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[5,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[5,6]HH)(C[5a]N[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6]N[5a])	124.9740	0.000	1	124.9740	0.000	1	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	125.3580	0.000	1	126.9213	9.617	3	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]N[5a])	127.7030	3.946	2	126.9213	9.617	3	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]N[5a])	126.0466	2.465	5	125.6130	3.340	9	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	124.9540	0.260	3	125.6130	3.340	9	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a,6](C[5a,6,6a]C[5a,6a]C[6,6a])(C[6]C[6,6]HH)(C[5a]N[5a]H){1|N<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]N[5a])	125.4220	0.000	1	125.6130	3.340	9	125.8658	4.222	13	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H)	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a,6](C[5a,6]N[5a]C[6])(C[6]C[6,6]HH)(C[5a]N[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	127.8081	3.156	14	127.8081	9.959	14	127.8081	9.959	14	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[3,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[3,6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[3,6]N[3,6]C[6a]C[3])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[3,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[3,6]N[3,6]C[6a]C[3])(C[5a]C[5a,6a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1450	0.000	1	126.1450	0.000	1	126.1450	0.000	1	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6,6a])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H){2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1905	0.076	2	126.1905	0.006	2	126.3307	0.032	6	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]C[5,6]N[5]H)(C[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|C<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1700	0.000	1	126.1700	0.000	1	126.3307	0.032	6	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[5,6]N[5,6]C[5]C)(C[5a]C[5a,6a]H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4777	0.116	3	126.4777	0.013	3	126.3307	0.032	6	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	3:4:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6](N[5a,6]C[5a,6a]C[6])(C[6]C[6a]C[6]H)(C[5a]C[5a,6a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.7250	0.000	1	125.7250	0.000	1	125.7250	0.000	1	126.0604	3.336	119	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	B[5a,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H)	C[5a,6](B[5a,6]C[5a,6]N[5a,6]O[5a])(C[5a,6]B[5a,6]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>,1|N<3>,1|O<2>}	C[5a,6](B[5a,6]C[5a,6]N[5a,6]O[5a])(C[5a,6]B[5a,6]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<2>,1|S<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	124.9520	0.000	1	124.9520	0.000	1	124.9520	0.000	1	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[3x6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H)	C[5a,6](C[3x6]C[6,6,6a]C[3x6]C[6])(C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6](C[3x6]C[6,6,6a]C[3x6]C[6])(C[5a,6]C[6,6a]S[5a])(C[5a]C[5a]H){2|C<4>,3|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	123.9385	0.016	2	123.9385	0.000	2	123.9385	0.000	2	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,1|S<4>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	125.2550	0.000	1	125.2550	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5,6]C[5,5]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5,6]C[5,5]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	127.1090	0.212	2	127.1090	0.045	2	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5,6]C[5,6]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5,6]C[5,6]O[5,6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9420	0.000	1	126.9420	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H)	C[5a,6](C[5,6]O[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a,6](C[5,6]O[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9350	0.000	1	126.9350	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C[5])(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C[5])(H){1|O<2>,2|H<1>,5|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	H(C[5a]C[5a,6]C[5a])	125.6830	0.000	1	125.6830	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2770	0.000	1	126.4770	0.080	2	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|H<1>,4|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]N[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|O<2>,4|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6770	0.000	1	126.4770	0.080	2	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	C[5a,6](C[5,6]C[5,6,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[5,6]C[5,6,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0330	0.000	1	127.0330	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|O<2>,1|S<2>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9420	0.000	1	126.9420	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	C[5a,6](C[5,6]N[5,6]C[6a]C[5])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a,6](C[5,6]N[5,6]C[6a]C[5])(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){2|C<4>,3|C<3>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	123.8210	0.000	1	123.8210	0.000	1	126.3439	1.086	11	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6])(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6])(H){1|C<3>,2|H<1>,5|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,1|O<2>,2|H<1>,5|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0710	0.000	1	126.0710	0.000	1	126.1880	0.057	8	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,4|C<4>}	C[5a,6](C[5,6]C[5,6]C[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,1|N<3>,2|O<2>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3470	0.000	1	126.3470	0.000	1	126.1880	0.057	8	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5,6]C[5,6a]C[5]C[6])(N[5a,6]C[5,6]C[5a])(C[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.0780	0.280	4	126.0780	0.079	4	126.1880	0.057	8	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6](C[5,6]C[5,6a]C[5]N[6])(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3810	0.000	1	126.3810	0.000	1	126.1880	0.057	8	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a,6](C[5,6]N[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,2|H<1>,2|N<3>}	C[5a,6](C[5,6]N[5,6]N[5]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|S<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.3930	0.000	1	126.3930	0.000	1	126.1880	0.057	8	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a,6](C[6,6]C[3x6]N[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a,6](C[6,6]C[3x6]N[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	127.2080	0.000	1	127.2080	0.000	1	125.9060	2.186	5	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a,6](C[6,6]C[5,6,6]C[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6]C[5a])	126.8160	0.000	1	126.8160	0.000	1	125.9060	2.186	5	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a,6](C[6,6]C[6,6]C[6]H)(C[5a,6]O[5a]C[6])(C[5a]C[5a]H){4|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	126.9140	0.000	1	126.9140	0.000	1	125.9060	2.186	5	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]Cl)(H)	C[5a,6](C[6,6]C[6,6]C[6]C)(C[5a,6]S[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]Cl)(H){4|C<4>}	C[5a,6](C[6,6]C[6,6]C[6]C)(C[5a,6]S[5a]C[6])(C[5a]C[5a]H){1|Cl<1>,3|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	124.2960	0.143	2	124.2960	0.020	2	125.9060	2.186	5	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a,6](C[6,6]C[6,6a]N[6,6]H)(N[5a,6]C[6,6a]C[5a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3140	0.000	1	126.3140	0.000	1	126.1415	0.060	2	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6,6]-4:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a,6](C[6,6]N[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a,6](C[6,6]N[6,6]C[6]H)(N[5a,6]C[5a]C[6])(C[5a]C[5a]H){1|C<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a,6]C[5a])	125.9690	0.000	1	125.9690	0.000	1	126.1415	0.060	2	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[3,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H)	C[5a,6](C[3,6]C[3,6]C[6a]C[3])(C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[3,6])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[3,6]C[3,6]C[6a]C[3])(C[5a,6]C[6,6a]C[5a])(C[5a]N[5a]H){1|S<4>,3|H<1>,5|C<3>}	H(C[5a]C[5a,6]N[5a])	126.1850	0.000	1	126.1850	0.000	1	126.1850	0.000	1	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]C[5a]C)(H)	C[5a,6](C[5,6]C[5,6a]C[5,6]C)(C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]C[5a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a,6](C[5,6]C[5,6a]C[5,6]C)(C[5a,6]C[5a,6]C[5a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]N[5a])	125.3880	0.000	1	125.3880	0.000	1	125.3880	0.000	1	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:N[5a]-3:H-1:	C[6,6]-4:C[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H)	C[5a,6](C[6,6]C[6,6]O[6]H)(C[5a,6]C[5a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6]N[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	C[5a,6](C[6,6]C[6,6]O[6]H)(C[5a,6]C[5a]C[6])(C[5a]N[5a]H){1|C<3>,2|C<4>,2|O<2>,3|H<1>}	H(C[5a]C[5a,6]N[5a])	126.1190	0.000	1	126.1190	0.000	1	126.1190	0.000	1	125.9882	1.024	32	126.0192	1.315	1620	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:2:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5,6a])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(N[6a]C[5,6a])(C[5a]S[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.8970	0.000	1	124.8970	0.000	1	124.8970	0.000	1	124.8970	0.000	1	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.6470	0.000	1	124.6470	0.000	1	124.6470	0.000	1	124.7032	0.018	5	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:2:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]S[5a])	124.7173	0.149	4	124.7173	0.022	4	124.7173	0.022	4	124.7032	0.018	5	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.5210	0.000	1	124.5210	0.000	1	124.5210	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.6870	0.000	1	123.8830	0.077	2	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.0790	0.000	1	123.8830	0.077	2	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4125	0.063	2	124.4125	0.004	2	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|O<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){3|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.2700	0.000	1	124.2700	0.000	1	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,5|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1950	0.000	1	124.1950	0.000	1	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.0060	0.000	1	124.0060	0.000	1	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]N[5a])	124.6428	1.236	11	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	123.9843	0.277	8	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|N<3>}	H(C[5a]C[5a,6a]N[5a])	123.6580	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	H(C[5a]C[5a,6a]N[5a])	124.0340	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	123.5580	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	129.4200	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	125.2705	2.904	17	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4330	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.0600	0.055	2	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	126.1030	2.596	2	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]N[5a])	131.7680	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.0280	0.000	1	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.5110	0.197	2	124.9549	5.092	49	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4370	0.143	2	124.3227	0.047	7	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|Br<1>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4420	0.000	1	124.3227	0.047	7	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4080	0.000	1	124.3227	0.047	7	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.1783	0.274	3	124.3227	0.047	7	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O){2|Br<1>,1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.4500	0.107	2	124.4500	0.012	2	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9250	0.000	1	123.9250	0.000	1	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.3210	0.000	1	124.3210	0.000	1	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.4197	0.161	7	124.3822	0.029	15	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<4>,1|N<2>}	H(C[5a]C[5a,6a]N[5a])	124.6120	0.045	2	124.3822	0.029	15	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.2618	0.097	6	124.3822	0.029	15	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.4395	0.030	2	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.3300	0.000	1	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]N[5a])	125.6337	2.569	4	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.0861	0.145	9	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.2280	0.100	2	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.4183	0.156	6	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.6300	0.000	1	124.4846	1.126	25	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.3047	0.245	12	124.3186	0.057	13	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.4850	0.000	1	124.3186	0.057	13	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]O[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.3275	0.029	2	124.3275	0.001	2	124.6058	2.348	122	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.1230	0.174	2	124.1545	0.012	4	124.1545	0.012	4	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]C[6])(C[5a]N[5a]H){1|N<3>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.1860	0.020	2	124.1545	0.012	4	124.1545	0.012	4	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Re<6>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1730	0.000	1	124.1730	0.000	1	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	124.3210	0.000	1	124.3210	0.000	1	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.4320	0.000	1	124.4320	0.000	1	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.5000	0.000	1	124.5000	0.000	1	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a,6a]H)(C[5a]N[5a]H){3|C<3>}	H(C[5a]C[5a,6a]N[5a])	123.9877	0.137	6	123.9877	0.019	6	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|Cl<1>,1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.4710	0.238	2	124.4710	0.056	2	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]N[5a])	123.8882	0.189	4	124.0395	0.079	6	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]N[5a])	124.3420	0.117	2	124.0395	0.079	6	124.1406	0.071	18	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.5090	0.000	1	125.2823	0.046	3	125.2823	0.046	3	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(N[5a]N[5a])(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.1690	0.124	2	125.2823	0.046	3	125.2823	0.046	3	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H)	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,5a,6a]C[6a])(N[5a]C[5a,5a])(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,5a,6a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.1450	0.000	1	124.1450	0.000	1	124.1450	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	123.0190	1.912	2	123.0190	3.656	2	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	124.9090	0.000	1	124.9090	0.000	1	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.5539	0.191	7	125.5539	0.036	7	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|I<1>}	H(C[5a]C[5a,6a]N[5a])	125.3570	0.000	1	125.3742	0.083	5	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|P<3>}	H(C[5a]C[5a,6a]N[5a])	125.1105	0.088	2	125.3742	0.083	5	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	125.6465	0.187	2	125.3742	0.083	5	125.1130	1.051	15	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]H)(N[6a]C[6a]2)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(N[5a]C[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]N[5a]H)(N[6a]C[6a]2){1|O<1>,5|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.1900	0.000	1	125.1900	0.000	1	125.1900	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5a,6a]O)(C[5a]N[5a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	128.9140	0.000	1	128.9140	0.000	1	128.9140	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(C[5a]O[5a]H)	H(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]C[5a,6a]2)(O[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(C[5a]O[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]O[5a])	133.9227	1.377	3	133.9227	1.897	3	133.9227	1.897	3	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]O[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]C[5a])(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]O){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]O[5a])	132.9150	1.260	2	132.9150	1.588	2	132.9150	1.588	2	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H)	C[5a,6a](C[5,6a]C[5,6a,6a]C[5])(C[5a,6a]C[5a,6a]C[5a])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5,6a]C[5,6a,6a]C[5])(C[5a,6a]C[5a,6a]C[5a])(C[5a]S[5a]H){1|H<1>,1|P<4>,4|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.9300	0.000	1	123.9300	0.000	1	123.9300	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H)	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[5a])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[5a,6a])(S[5a]C[5a,6a])(H){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5,6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]C[5a])(C[5a]S[5a]H){1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.4990	0.000	1	123.4990	0.000	1	123.4990	0.000	1	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[5a,6a]C[5,6a]C[5a])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a,6a]C[5a])(C[5a,6a]C[5,6a]C[5a])(C[5a]S[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.9150	0.000	1	123.9150	0.000	1	123.9947	0.017	20	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])2(C[5a]S[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]S[5a])	123.9988	0.133	19	123.9988	0.018	19	123.9947	0.017	20	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|Si<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.6025	0.005	2	124.4847	0.042	3	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2){6|C<3>}	H(C[5a]C[5a,6a]S[5a])	124.2490	0.000	1	124.4847	0.042	3	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]S[5a])	126.8210	0.000	1	126.8210	0.000	1	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]S[5a])	124.8490	0.000	1	124.7530	0.018	2	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]S[5a])	124.6570	0.000	1	124.7530	0.018	2	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]C[5a]N[6a])(C[5a]S[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]S[5a])	124.6155	0.373	2	124.6155	0.139	2	124.8765	0.664	8	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6,6a]H)(C[5a]S[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]S[5a])	125.6750	0.256	4	125.6750	0.066	4	125.6750	0.066	4	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]S[5a])	124.8980	0.000	1	124.8477	0.002	3	125.4018	0.577	5	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]C[5a])(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|O<1>}	H(C[5a]C[5a,6a]S[5a])	124.8225	0.009	2	124.8477	0.002	3	125.4018	0.577	5	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	H(C[5a]C[5a,6a]S[5a])	126.2010	0.000	1	126.2330	0.002	2	125.4018	0.577	5	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:2:1:	3:3:3:	3:	C[5a,6a]-3:S[5a]-2:H-1:	C[5a,6a]-3:N[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H)	H(C[5a]C[5a,6a]S[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(S[5a]N[5a])(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(N[6a]C[6a]C[5])(C[5a]S[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|O<1>}	H(C[5a]C[5a,6a]S[5a])	126.2650	0.000	1	126.2330	0.002	2	125.4018	0.577	5	124.8191	3.582	210	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5590	0.000	1	126.5590	0.000	1	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5230	0.000	1	126.3490	0.061	2	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1750	0.000	1	126.3490	0.061	2	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(H){1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3380	0.000	1	126.3380	0.000	1	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(N[6a]C[5a,6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6050	0.000	1	126.6050	0.000	1	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]C[6])(H){1|C<2>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H){3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1760	0.000	1	126.1760	0.000	1	126.3960	0.037	6	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6,6a])(C[5a]C[5a]H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3567	0.082	3	127.3567	0.007	3	126.9853	0.556	4	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:N[6a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(N[6a]C[6a,6a])(C[5a]C[5a]H){1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8710	0.000	1	125.8710	0.000	1	126.9853	0.556	4	126.6317	0.299	10	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]N[6a])(H){5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.4875	0.118	4	126.4875	0.014	4	126.4875	0.014	4	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]){5|C<3>}	H(C[5a]C[5a,6a]2)	123.8070	0.000	1	123.8070	0.000	1	123.8070	0.000	1	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2265	0.186	2	126.2265	0.035	2	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	129.3220	2.916	2	129.3220	8.504	2	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9790	0.000	1	126.5150	0.237	3	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.9310	0.000	1	126.5150	0.237	3	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|N<3>,1|O<1>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6350	0.000	1	126.5150	0.237	3	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(N[6a]N[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(N[6a]N[6a]){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.2360	0.000	1	124.2360	0.000	1	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.0280	0.117	2	124.0280	0.014	2	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a,6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.4410	0.000	1	124.4410	0.000	1	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H){2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|I<1>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.6420	0.000	1	124.6420	0.000	1	126.0014	4.287	12	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(N[6a]N[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(N[6a]N[6a]){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.1955	0.919	2	125.1955	0.844	2	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0120	0.000	1	127.1483	0.027	4	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.1937	0.169	3	127.1483	0.027	4	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2310	0.063	5	127.2229	0.023	7	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.2025	0.347	2	127.2229	0.023	7	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0470	0.000	1	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9535	0.209	2	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3890	0.177	2	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1690	0.000	1	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.4195	0.067	2	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.0130	0.000	1	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.3515	0.285	2	127.2233	0.055	11	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.0810	0.000	1	127.0810	0.000	1	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.1000	0.000	1	127.2500	0.024	5	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6,6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.2875	0.149	4	127.2500	0.024	5	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	127.2160	0.153	2	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.2450	0.000	1	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.1400	0.000	1	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,1|N<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.0703	0.226	4	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.7890	0.188	2	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8734	0.240	5	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.1312	0.338	6	127.0395	0.072	21	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	127.2490	0.000	1	127.4700	0.098	2	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.6910	0.000	1	127.4700	0.098	2	127.0774	0.216	53	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a]){1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.9045	0.170	2	127.9045	0.029	2	127.3727	0.671	4	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:O[6a]-2:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(O[6a]C[6a]){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8410	0.923	2	126.8410	0.853	2	127.3727	0.671	4	126.8428	1.133	74	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]B[5a])(C[5a,6a]C[5a,6a]C[6a])(H){2|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a,6a])	125.9230	0.000	1	125.9230	0.000	1	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|B<4>,1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	128.2215	1.095	2	128.2798	0.623	4	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|B<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	128.9100	0.000	1	128.2798	0.623	4	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|Cl<1>,1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	127.7660	0.000	1	128.2798	0.623	4	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a,6a])	126.5985	0.603	2	126.5985	0.364	2	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a,6a])	127.4500	0.000	1	127.4500	0.000	1	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,5a]C[5a,6a])	126.8680	0.000	1	126.8680	0.000	1	127.3952	1.135	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])(H)	C[5a,6a](N[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]C[5a,6a])	C[5a](C[5a,5a]C[5a,5a]N[5a,6a])(C[5a,6a]C[6a,6a]N[5a,6a])(H){6|C<3>}	C[5a,6a](N[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,5a]H){1|H<1>,1|N<3>,5|C<3>}	H(C[5a]C[5a,5a]C[5a,6a])	127.3390	0.000	1	127.3390	0.000	1	127.3390	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[5a,6a]2)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6a]C[5a,6a]2)(H){1|B<4>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a,6]H){1|B<4>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5340	0.130	2	126.5340	0.017	2	126.5340	0.017	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.3600	0.000	1	126.3600	0.000	1	126.3508	0.066	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.3180	0.000	1	126.3485	0.088	4	126.3508	0.066	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5670	0.031	2	126.3485	0.088	4	126.3508	0.066	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9420	0.000	1	126.3485	0.088	4	126.3508	0.066	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]C[5])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5,5a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	124.2650	0.000	1	124.2650	0.000	1	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.5810	0.000	1	126.4190	0.052	2	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.2570	0.000	1	126.4190	0.052	2	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.7890	0.000	1	126.5220	0.143	2	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,6])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.2550	0.000	1	126.5220	0.143	2	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	127.0800	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.3090	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5,5a])	126.1580	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	125.4860	1.423	2	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|N<3>,5|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.5790	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.6870	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|O<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){2|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.5950	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.7560	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.4150	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	126.9770	0.000	1	126.4116	0.483	11	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(H){1|O<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5,5a])	126.9390	0.000	1	126.9390	0.000	1	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]N[5])(H){1|H<1>,1|S<4>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	127.5140	0.283	3	127.5140	0.080	3	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5,5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]Se[5])(H)	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]Se[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(C[6a]C[6a]H){1|Se<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5,5a])	127.0000	0.042	2	127.0000	0.002	2	126.5525	0.667	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[3,6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[3,6])(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9770	0.000	1	125.9770	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.1870	0.000	1	126.3502	0.042	6	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.5120	0.133	3	126.3502	0.042	6	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.1890	0.140	2	126.3502	0.042	6	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|B<4>,6|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3810	0.000	1	126.3810	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|C<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]C[6a]C){1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4145	0.210	2	126.4145	0.044	2	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a,6])(C[5a]C[5a,6]H)(C[6a]O[6a]O){1|B<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.7240	0.000	1	126.7240	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[5,6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.8950	0.000	1	125.8950	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|B<4>,6|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.4020	0.000	1	126.4020	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.5823	0.182	3	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.3090	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5070	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1780	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.2480	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.8030	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.3150	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.2990	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.6960	0.037	3	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.1702	0.123	4	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.3140	0.308	2	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.5810	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,3|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.5570	0.151	2	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.3850	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	126.1540	0.000	1	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.8243	0.203	3	126.1300	0.121	27	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(H){1|C<4>,1|O<1>,2|C<3>,2|O<2>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5610	0.000	1	126.5610	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.5580	0.000	1	126.5580	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]O[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]O[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a,6])	125.9520	0.000	1	125.9520	0.000	1	126.2067	0.109	43	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[5a,6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6]C[6a])(C[6a,6a]C[6a,6a]2)(C[5a]C[5a,6]H){1|B<4>,1|C<4>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.8845	0.132	4	125.8845	0.017	4	125.8845	0.017	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(H){1|B<4>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[5a,6]C[6a])(C[5a]C[5a,6]H){1|B<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	126.6100	0.000	1	126.6100	0.000	1	126.6100	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a,6])(C[6a]C[6a]N[6a])(C[5a]C[5a,6]H)	H(C[5a]C[5a,6a]C[5a,6])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a,6]C[5a,6]C[6])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a,6])(C[6a]C[6a]N[6a])(C[5a]C[5a,6]H){1|C<4>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a,6])	125.9505	0.211	2	125.9505	0.045	2	125.9505	0.045	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.3340	0.000	1	125.9990	0.224	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.6640	0.000	1	125.9990	0.224	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5a,6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[5a,6a]C){1|C<2>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.9797	0.129	4	125.9797	0.017	4	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.0920	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.9810	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.7340	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.3400	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]2)	125.9070	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|C<4>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.9800	0.153	2	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.1280	0.184	2	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.1730	0.000	1	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	127.2877	1.102	3	126.4082	0.503	13	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.8560	0.000	1	126.8560	0.000	1	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]2)	126.7300	0.000	1	127.5460	1.332	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]2)	128.3620	0.000	1	127.5460	1.332	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]2)	126.1555	0.006	2	126.1610	0.001	4	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])2(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])2(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]2)	126.1665	0.043	2	126.1610	0.001	4	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.1940	0.000	1	126.1070	0.015	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.0200	0.000	1	126.1070	0.015	2	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.3720	0.000	1	126.3720	0.000	1	126.3587	0.424	29	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	H(C[5a]C[5a,6a]2)	126.4060	0.000	1	126.2540	0.046	2	126.2540	0.046	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]N[5a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.1020	0.000	1	126.2540	0.046	2	126.2540	0.046	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.3860	0.000	1	126.2210	0.024	3	126.2210	0.024	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]2)	126.0750	0.000	1	126.2210	0.024	3	126.2210	0.024	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|N<3>,5|C<3>}	H(C[5a]C[5a,6a]2)	126.2020	0.000	1	126.2210	0.024	3	126.2210	0.024	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.0140	0.000	1	126.0140	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.3380	0.000	1	126.3380	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){7|C<3>}	H(C[5a]C[5a,6a]2)	126.0590	0.000	1	126.0590	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.9925	0.094	2	126.2530	0.208	3	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|N<2>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.7740	0.000	1	126.2530	0.208	3	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]C){4|C<3>}	H(C[5a]C[5a,6a]2)	126.3340	0.000	1	126.3340	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O){1|C<4>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.3630	0.000	1	126.3630	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]2)	125.9385	0.128	2	125.9385	0.016	2	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]2)	126.0000	0.000	1	126.1505	0.045	2	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.3010	0.000	1	126.1505	0.045	2	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.9875	0.128	4	125.5340	0.783	9	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]2)	125.9780	0.000	1	125.5340	0.783	9	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]2)	123.9865	0.090	2	125.5340	0.783	9	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	125.7930	0.000	1	125.5340	0.783	9	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){2|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]H){5|C<3>}	H(C[5a]C[5a,6a]2)	126.1120	0.000	1	125.5340	0.783	9	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]N[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]2)	126.7940	0.000	1	126.7940	0.000	1	125.9384	0.469	22	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]C)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]N[6a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]H)(N[6a]C[6a]C){1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]2)	126.7480	0.000	1	126.7480	0.000	1	126.7480	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a,6a]-3:H-1:	N[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]N[6a])(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]2)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]N[6a])(H){5|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H){1|H<1>,1|N<2>,5|C<3>}	H(C[5a]C[5a,6a]2)	126.4942	0.101	4	126.4942	0.010	4	126.4942	0.010	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	B[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a,6a](B[6a,6a]C[5a,6a]N[6a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|S<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.6120	0.068	6	122.6120	0.005	6	122.6120	0.005	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){2|C<3>,2|F<1>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	123.3165	0.093	2	123.3165	0.009	2	124.6647	2.326	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5,6a]C[5,6a]O[5])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5,6a]C[5,6a]O[5])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7600	0.000	1	126.7600	0.000	1	124.6647	2.326	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]O[5a]C[3])(H)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]O[5a]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3870	0.000	1	126.3870	0.000	1	124.6647	2.326	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5,6a]C[5,6,6a]C[5,5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5,6a]C[5,6,6a]C[5,5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1340	0.000	1	124.1340	0.000	1	124.6647	2.326	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5,6a]C[5,6a]C[5])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	124.0740	0.000	1	124.0740	0.000	1	124.6647	2.326	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4055	0.282	2	126.1443	0.150	7	126.1443	0.150	7	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1972	0.213	4	126.1443	0.150	7	126.1443	0.150	7	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6,6a]C[6,6a]N[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.4100	0.000	1	126.1443	0.150	7	126.1443	0.150	7	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a,6a]C[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2625	0.227	2	125.2625	0.052	2	125.8700	0.648	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0210	0.000	1	126.0210	0.000	1	125.8700	0.648	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H)	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9340	0.000	1	126.9340	0.000	1	125.8700	0.648	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3970	0.000	1	125.1497	0.048	3	124.9212	0.123	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.0260	0.069	2	125.1497	0.048	3	124.9212	0.123	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H)	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H){4|C<3>}	C[5a,6a](C[5a,6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.5785	0.054	2	124.5785	0.003	2	124.9212	0.123	5	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1695	0.179	2	123.1695	0.032	2	123.3529	0.035	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2450	0.000	1	123.2450	0.000	1	123.3529	0.035	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:B[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(B[6a]N[6,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4320	0.164	6	123.4320	0.027	6	123.3529	0.035	9	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8990	0.000	1	123.8990	0.000	1	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H){1|S<2>,2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a,6a]C[5a])	122.8400	0.376	2	122.8400	0.142	2	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H){1|As<3>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4820	0.313	4	123.5541	0.052	9	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|P<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7720	0.000	1	123.5541	0.052	9	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5,6a]C[5,6a]N[5])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|P<3>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5718	0.128	4	123.5541	0.052	9	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H)	C[5a,6a](C[5a,6a]C[4,6a]S[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[4,6a]S[5a])(C[5,6a]C[5,6a]C[5])(C[5a]C[5a]H){1|Si<4>,1|H<1>,1|S<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7165	0.052	2	122.7165	0.003	2	123.3571	0.197	14	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|N<3>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1905	0.183	2	126.1905	0.034	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1060	0.185	2	126.1060	0.034	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8810	0.000	1	126.8810	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8940	0.000	1	126.8940	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7490	0.074	2	126.7490	0.005	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])2(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]O[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8850	0.134	3	126.8850	0.018	3	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0985	0.134	2	124.0985	0.018	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){2|Br<1>,1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0420	0.000	1	124.0420	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a,6])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|C<2>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1050	0.000	1	123.1050	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4205	0.080	4	123.4205	0.006	4	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a,6])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|B<4>,1|C<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2590	0.161	2	123.2590	0.026	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[5a]C[5a]H){1|C<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4800	0.000	1	123.4800	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>,2|S<2>}	H(C[5a]C[5a,6a]C[5a])	123.4475	0.172	2	123.5503	0.134	6	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.8120	0.052	2	123.5503	0.134	6	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.3915	0.657	2	123.5503	0.134	6	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9158	0.205	4	124.2284	0.990	26	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.9216	0.729	22	124.2284	0.990	26	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|As<2>,1|H<1>,1|N<3>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5445	0.381	2	123.5445	0.145	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]N[5a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.0830	0.000	1	124.0830	0.000	1	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])2(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.6591	1.300	9	124.6591	1.689	9	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2694	2.428	5	123.2694	5.894	5	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]P)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]P)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a,6a]C[5a,6a]2)(C[5a]C[5a]H){1|H<1>,1|P<4>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.8415	0.148	2	122.8415	0.022	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[4,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[4,6a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.3765	0.213	2	122.3765	0.045	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H)	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]C[5a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.8270	0.095	2	122.8270	0.009	2	124.2640	2.060	77	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]S[5a])(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.4797	1.927	4	125.4797	3.713	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]N[5a])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.1310	0.260	2	125.1310	0.068	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2220	0.000	1	126.2220	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1460	0.000	1	126.1460	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1020	0.000	1	126.1020	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0450	0.000	1	126.0450	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2430	0.000	1	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7325	0.083	2	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6270	0.000	1	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3355	0.124	2	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5650	0.000	1	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7057	1.371	3	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5450	0.027	2	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6450	0.000	1	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2080	0.116	2	126.2559	0.429	15	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6,6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5498	0.167	4	126.5498	0.028	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4650	0.000	1	126.4901	0.150	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7870	0.000	1	126.4901	0.150	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6990	0.000	1	126.4901	0.150	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2580	0.000	1	126.4901	0.150	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6780	0.214	4	126.4901	0.150	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.1940	0.000	1	125.6405	16.781	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.2680	0.000	1	125.6405	16.781	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.3470	0.000	1	125.6405	16.781	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	131.7530	0.000	1	125.6405	16.781	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3620	0.000	1	126.3620	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5360	0.000	1	125.9915	0.095	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1433	0.065	3	125.9915	0.095	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6290	0.000	1	126.6290	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5810	0.000	1	126.0773	0.213	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8255	0.211	2	126.0773	0.213	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.9310	0.000	1	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.3590	0.000	1	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9515	0.179	2	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4461	1.310	11	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9745	0.095	2	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9520	0.000	1	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|P<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8067	0.091	4	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.3143	1.316	3	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2990	0.000	1	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2960	0.646	2	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6258	0.160	13	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Mg<6>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Mg<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7273	0.079	6	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3650	0.028	2	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Si<4>,1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Si<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1082	0.174	6	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6465	0.265	2	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7735	0.434	6	125.9504	0.723	63	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0960	0.000	1	127.0960	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2120	0.010	2	126.1625	0.020	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0537	0.064	3	126.1625	0.020	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|C<3>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3900	0.000	1	126.1625	0.020	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5370	0.023	2	125.5370	0.001	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]H)(C[6a]O[6a]O){3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8440	0.000	1	126.8440	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6910	0.103	2	126.5723	0.048	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3350	0.000	1	126.5723	0.048	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8395	0.110	2	126.4432	0.080	18	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4905	0.151	2	126.4432	0.080	18	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1745	0.078	2	126.4432	0.080	18	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4435	0.108	2	126.4432	0.080	18	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4081	0.304	10	126.4432	0.080	18	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1185	0.183	2	126.1185	0.034	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4960	0.000	1	126.4960	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4170	0.000	1	126.4170	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|F<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2120	0.000	1	122.8550	0.374	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7657	0.668	4	122.8550	0.374	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0050	3.216	2	127.0050	10.342	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0810	0.000	1	123.0810	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,2|C<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3310	0.000	1	123.3310	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.1510	0.000	1	127.0607	0.069	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H){1|N<2>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0307	0.313	3	127.0607	0.069	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){7|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9780	0.013	2	125.9780	0.000	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6420	0.000	1	126.6420	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1980	0.000	1	126.1980	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<2>,1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5480	0.145	3	126.3432	0.161	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4150	0.000	1	126.3432	0.161	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6570	0.000	1	126.3432	0.161	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Al<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0210	0.076	2	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Al<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8272	0.180	4	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Al<5>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7455	0.011	2	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	128.5840	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1406	0.411	5	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1158	0.267	9	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cu<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.2980	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.2030	0.079	7	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6778	0.087	6	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4050	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9240	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6710	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6510	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.5428	0.450	13	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3770	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7564	0.285	13	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<8>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.1310	0.184	2	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8340	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2578	0.196	5	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0540	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4240	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9000	0.000	1	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6945	0.179	2	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|F<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5995	0.023	2	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2340	0.276	8	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3278	0.207	6	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3113	0.500	26	126.1232	0.351	123	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4000	0.106	2	126.4000	0.011	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.2260	0.000	1	125.2260	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<2>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	128.2090	1.677	2	128.2090	2.813	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<1>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){2|C<3>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.2340	0.243	2	126.2340	0.059	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	124.5980	0.000	1	124.5980	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8960	0.000	1	125.8960	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.5810	0.024	2	125.8340	0.090	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.4090	0.000	1	125.8340	0.090	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|P<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9412	0.085	4	125.8340	0.090	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3360	0.000	1	125.8340	0.090	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	130.1060	0.000	1	130.1060	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]F)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<4>,1|F<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]F){1|Pt<4>,1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3680	0.000	1	127.2650	0.021	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]F)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<4>,1|F<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]F){1|Pt<4>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6a]C[5a])	127.1620	0.000	1	127.2650	0.021	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1550	0.000	1	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cu<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0797	0.015	3	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|N<3>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2220	0.000	1	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Ir<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<5>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.5130	0.000	1	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0250	0.099	2	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pd<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pd<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8160	0.157	2	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pt<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0422	1.266	4	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pt<5>,1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0600	0.000	1	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1940	0.000	1	126.6396	0.584	16	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4985	0.101	2	126.5403	0.010	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6240	0.000	1	126.5403	0.010	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4730	0.000	1	126.4730	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9295	0.353	2	126.9295	0.125	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2550	0.187	2	126.2550	0.035	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7130	0.000	1	126.4458	0.182	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8340	0.000	1	126.4458	0.182	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4700	0.089	2	126.4458	0.182	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7420	0.000	1	126.4458	0.182	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Al<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Al<5>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8405	0.110	2	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Au<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Au<2>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6150	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9180	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3290	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3340	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<6>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5075	0.319	2	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3810	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5990	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6320	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3341	0.314	11	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2438	0.253	5	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2433	0.297	3	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|P<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.4880	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|P<3>}	H(C[5a]C[5a,6a]C[5a])	126.9830	0.055	2	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|F<1>,1|H<1>,1|P<4>}	H(C[5a]C[5a,6a]C[5a])	126.4020	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4590	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|P<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2598	0.135	11	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,2|H<1>,2|P<4>}	H(C[5a]C[5a,6a]C[5a])	130.1980	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|P<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0920	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2922	0.177	4	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8297	0.129	3	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|C<3>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1110	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4810	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9370	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7130	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9040	0.202	2	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9700	0.092	6	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0887	0.200	19	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8624	0.236	14	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ir<8>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6387	0.092	3	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ni<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0227	0.309	6	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pd<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7830	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Rh<8>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Rh<8>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8460	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ru<9>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ru<9>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8020	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ti<5>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ti<5>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8820	0.064	2	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6060	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.2685	2.614	4	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1997	0.695	21	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4470	0.000	1	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6673	0.205	3	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6674	0.872	11	126.2954	0.495	155	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6820	0.434	2	126.6820	0.188	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6130	0.025	2	126.6130	0.001	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6718	0.074	4	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<5>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7590	0.307	5	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4340	0.000	1	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2032	0.080	4	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5140	0.000	1	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0643	1.014	3	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3568	0.176	8	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.2020	0.000	1	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pt<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7980	0.000	1	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Si<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3904	0.139	24	126.4934	0.116	52	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7980	0.000	1	126.1740	0.325	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>,1|S<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]N){1|C<3>,1|H<1>,1|N<3>,1|S<4>}	H(C[5a]C[5a,6a]C[5a])	125.8620	0.257	2	126.1740	0.325	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]C){1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5820	0.000	1	126.5820	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4870	0.000	1	126.5272	0.045	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6800	0.133	2	126.5272	0.045	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2620	0.000	1	126.5272	0.045	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7065	0.060	2	126.6865	0.002	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.6665	0.047	2	126.6865	0.002	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|I<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3860	0.000	1	126.3860	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<8>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.6740	0.000	1	124.9515	0.154	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Ir)(H){1|Ir<6>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|Ir<6>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2290	0.000	1	124.9515	0.154	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.6805	0.237	2	126.4385	2.917	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	130.3270	0.000	1	126.4385	2.917	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3120	0.000	1	126.4385	2.917	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0200	0.000	1	126.4385	2.917	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.1627	0.154	3	126.4385	2.917	8	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	127.6760	0.000	1	127.6760	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3220	0.000	1	126.3220	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|P<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2180	0.000	1	126.6464	0.412	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7330	0.000	1	126.6464	0.412	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|Ru<10>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ru<10>,1|C<3>,1|P<5>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0937	0.119	3	126.6464	0.412	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Pd<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6280	0.080	3	125.6280	0.006	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Rh<8>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.1460	0.000	1	125.1460	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7710	0.000	1	126.8410	2.290	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<2>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.9110	0.000	1	126.8410	2.290	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Si<4>,1|C<2>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.3930	0.008	2	125.3912	0.011	10	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.4350	0.101	4	125.3912	0.011	10	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	125.3210	0.000	1	125.3912	0.011	10	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Si<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.3550	0.160	3	125.3912	0.011	10	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H)	C[5a,6a](C[5a,6a]C[5,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.5400	0.000	1	127.5400	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|O<2>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.4250	0.000	1	126.4250	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5070	0.000	1	126.5070	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.4440	0.000	1	126.3165	0.033	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1890	0.000	1	126.3165	0.033	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7833	0.241	4	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5729	0.331	8	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.5700	0.000	1	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.3746	0.196	5	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8020	0.000	1	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3230	0.107	2	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4863	0.346	32	126.5126	0.104	53	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2870	0.000	1	126.5765	0.168	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8660	0.000	1	126.5765	0.168	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]N){1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7850	0.016	2	126.7850	0.000	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.1320	0.000	1	127.1320	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4690	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6580	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6595	0.032	2	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0980	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6380	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3120	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|Se<2>,1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6650	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){2|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]C[5a])	126.3120	0.000	1	126.6079	0.056	9	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2140	0.000	1	127.4163	5.886	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3700	0.000	1	127.4163	5.886	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4605	0.395	2	127.4163	5.886	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	129.4965	4.031	2	127.4163	5.886	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Co)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Co)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Co<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.9970	0.000	1	124.9970	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5580	0.000	1	126.5580	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.1317	0.182	3	127.1317	0.033	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0080	2.077	3	127.0080	4.313	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.9240	0.000	1	126.9240	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Ir)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Ir)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Ir<8>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6105	0.230	2	125.6105	0.053	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0980	0.000	1	127.0980	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0860	0.000	1	127.0860	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Sn)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Sn)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Sn<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6415	0.402	4	125.6415	0.161	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C){1|Br<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0180	0.194	2	124.0180	0.038	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7030	0.000	1	122.7030	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3980	0.000	1	123.3980	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7670	0.507	3	123.1652	0.305	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5633	0.171	3	123.1652	0.305	6	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3585	0.093	2	123.3585	0.009	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9137	0.550	17	123.7664	0.367	34	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.9030	0.000	1	123.7664	0.367	34	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.6639	0.632	16	123.7664	0.367	34	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){5|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7700	0.028	3	123.7700	0.001	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2440	0.000	1	123.2440	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[3])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[3])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.6070	0.000	1	124.6070	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.3950	0.000	1	123.3950	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9210	0.000	1	125.1660	3.124	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.1900	0.000	1	125.1660	3.124	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.8490	0.000	1	125.1660	3.124	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,1|N<2>,1|S<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.7760	0.000	1	125.1660	3.124	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0940	0.000	1	125.1660	3.124	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8280	0.000	1	123.8267	0.017	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8260	0.184	2	123.8267	0.017	3	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	123.7820	0.280	2	123.5555	0.029	11	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	123.5300	0.036	3	123.5555	0.029	11	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.4927	0.130	6	123.5555	0.029	11	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	124.8080	0.000	1	123.8340	0.426	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.4640	0.030	2	123.8340	0.426	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.6000	0.000	1	123.8340	0.426	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4190	0.000	1	123.4190	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.8714	0.292	5	123.8714	0.085	5	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]C){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8760	0.000	1	123.8760	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8090	0.000	1	123.8090	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a,6a]C[5a])	123.9373	0.368	4	123.9373	0.136	4	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<2>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9200	0.000	1	123.8920	0.002	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.8640	0.000	1	123.8920	0.002	2	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]I)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|I<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]I){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9860	0.000	1	123.9860	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9420	0.000	1	123.9420	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|P<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9700	0.000	1	123.9700	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7860	0.000	1	122.7860	0.000	1	125.9655	1.362	787	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(N[6a]C[6a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7790	0.000	1	126.7790	0.000	1	126.7790	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6,6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]O[5a])(H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6,6a]C[6,6a]N[6])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3510	0.000	1	126.3510	0.000	1	126.6210	0.065	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]N[6])(C[5a]C[5a]H){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6560	0.000	1	126.6560	0.000	1	126.6210	0.065	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]O[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6,6a]C[6,6a]O[6])(C[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8560	0.000	1	126.8560	0.000	1	126.6210	0.065	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4620	0.134	2	126.4620	0.018	2	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2968	0.116	6	123.2968	0.013	6	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4950	0.000	1	123.4950	0.000	1	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5695	0.056	2	123.5695	0.003	2	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]N[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7145	0.549	6	123.7145	0.301	6	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1030	0.000	1	124.1030	0.000	1	123.8738	1.031	18	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.9335	1.162	2	126.9187	0.457	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){1|N<2>,1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.9040	0.147	2	126.9187	0.457	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[6a]C[6a]O[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5700	0.000	1	126.5700	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2890	0.000	1	123.2890	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,1|S<4>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|S<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6390	0.180	2	125.6390	0.032	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cl<1>,1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2770	0.000	1	127.2770	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9230	0.000	1	126.9230	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0710	0.093	2	126.0710	0.009	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|N<3>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5470	0.000	1	126.5470	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]C[6a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|Br<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]S[5a])(C[6a]C[6a]Br)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1280	0.000	1	123.1280	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B[5])(H){1|C<3>,1|C<4>,2|N<2>,2|O<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|B<3>,1|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.8140	0.000	1	127.8140	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cl<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7520	0.000	1	125.7520	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7470	0.000	1	125.7470	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>,1|N<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.9045	0.319	2	126.9045	0.102	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]B[5])(C[5a]C[5a]H){1|C<3>,2|O<2>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5440	0.074	2	126.5440	0.005	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Br<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Br)(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3700	0.000	1	126.3700	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[5])(C[5a]C[5a]H){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4100	0.000	1	126.4100	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[6])(C[5a]C[5a]H){1|C<2>,1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3775	0.015	2	125.5780	1.918	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]C[6])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9790	0.000	1	125.5780	1.918	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.5307	0.130	4	126.3425	0.065	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1543	0.203	4	126.3425	0.065	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]N[5a,6a]C)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6500	0.000	1	126.6500	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H){1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7270	0.000	1	126.4635	0.139	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>,1|S<4>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]Cl)(C[5a]C[5a]H){1|C<3>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2000	0.000	1	126.4635	0.139	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|N<2>,1|N<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H){1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0330	0.000	1	127.0330	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<3>,1|C<4>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3333	0.492	3	127.3333	0.242	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	129.0790	0.000	1	129.0790	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|Cl<1>,1|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]Cl)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|P<4>}	H(C[5a]C[5a,6a]C[5a])	128.3340	0.000	1	128.3340	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6,6a]O)(C[5a]C[5a]H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5900	0.000	1	126.5900	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5,6a]O)(C[5a]C[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.8090	0.174	2	126.8090	0.030	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|Br<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]Br)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.8410	0.000	1	126.8410	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[5a,6a]C)(C[5a]C[5a]H){1|Br<1>,1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	127.0650	0.000	1	127.0650	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3335	0.114	2	126.3335	0.013	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	128.6310	0.000	1	127.1224	0.714	5	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7452	0.057	4	127.1224	0.714	5	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a,6a](C[5a,6a]N[6a]O[5a])(C[6a]C[6a,6a]O)(C[5a]C[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1662	0.898	4	127.1662	0.807	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]H)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	122.6845	0.019	2	122.6845	0.000	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C)(C[5a]C[5a]H){1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0850	0.000	1	123.0850	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.8690	0.010	2	124.8690	0.000	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	123.4240	0.000	1	122.8516	0.175	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0120	0.177	4	122.8516	0.175	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.8010	0.000	1	122.8516	0.175	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.2700	0.146	2	122.8516	0.175	8	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]N)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]N)(C[5a]C[5a]H){1|C<2>,1|C<3>,1|N<3>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	124.0430	0.000	1	124.0430	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(C[5a]C[5a]H){1|O<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6600	0.000	1	123.6600	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1850	0.000	1	123.4473	0.056	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5785	0.088	2	123.4473	0.056	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a,6a](C[5a,6a]N[6a]S[5a])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1270	0.129	2	123.1270	0.017	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]C[6a])(C[5a]C[5a]H){1|C<2>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7980	0.000	1	123.7980	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5,6a]Cl)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.1310	0.000	1	124.1310	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.0152	0.376	4	124.2517	0.269	6	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.7245	0.500	2	124.2517	0.269	6	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]O)(C[5a]C[5a]H){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	125.5380	0.000	1	125.5380	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6720	0.000	1	123.6720	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0995	0.469	2	123.3820	0.196	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8230	0.000	1	123.3820	0.196	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5060	0.000	1	123.3820	0.196	4	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a,6a]H)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.0625	0.486	2	124.0625	0.236	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]N[6])(C[5a]C[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.6850	0.000	1	123.6850	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7420	0.000	1	125.7420	0.000	1	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|C<3>,1|H<1>,2|S<2>}	H(C[5a]C[5a,6a]C[5a])	127.0047	2.856	3	127.0047	8.155	3	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]B[5])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){1|B<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]B[5])(C[5a]C[5a]H){1|Si<4>,1|B<3>,1|C<3>,1|S<2>,2|O<2>}	H(C[5a]C[5a,6a]C[5a])	122.5900	0.414	2	122.5900	0.172	2	125.4275	3.192	102	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a,6a]S[5a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){2|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	128.1075	0.050	2	128.1075	0.003	2	128.1075	0.003	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6,6a]C[6,6a]C[4,6])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[6,6a]C[6,6a]C[4,6])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<3>,1|O<2>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8810	0.000	1	125.8810	0.000	1	125.8810	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4190	0.000	1	126.4190	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]S[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.2500	0.000	1	122.2500	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2010	0.000	1	126.5370	0.226	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5,6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8730	0.000	1	126.5370	0.226	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.1070	0.000	1	126.7600	0.241	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4130	0.000	1	126.7600	0.241	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.0221	0.218	7	127.1395	0.534	12	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	128.0870	0.000	1	127.1395	0.534	12	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1105	0.008	2	127.1395	0.534	12	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|Br<1>,1|N<2>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.5540	0.000	1	127.1395	0.534	12	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|N<2>,1|S<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	128.6570	0.000	1	127.1395	0.534	12	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3020	0.000	1	127.1020	0.715	5	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3020	0.829	4	127.1020	0.715	5	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C[6])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C[6])(H){1|H<1>,5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5550	0.000	1	126.5550	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6,6a,6a]C[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7510	0.000	1	126.7510	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1940	0.000	1	127.1410	0.006	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]O[6a])(C[5a,6a]C[6a]O[5a])(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0880	0.000	1	127.1410	0.006	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){2|C<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0400	0.024	2	124.0400	0.001	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3019	0.365	15	123.3019	0.133	15	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6105	0.018	2	123.6105	0.000	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[5a,6a]C[6a,6a]S[5a])(C[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.5280	0.914	2	124.5280	0.835	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9850	0.000	1	123.9355	0.005	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.8860	0.000	1	123.9355	0.005	2	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]N[6a]S[5a])(C[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.4450	0.000	1	125.4450	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]N[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5210	0.000	1	123.5210	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[6a]S[5a])(C[5a]C[5a]H){1|Si<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7770	0.000	1	122.7770	0.000	1	125.2365	3.464	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8230	0.000	1	125.8230	0.000	1	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<2>,2|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H){1|C<2>,1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0510	0.000	1	126.0510	0.000	1	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0160	0.000	1	126.0160	0.000	1	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2020	0.000	1	127.1250	0.012	2	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0480	0.000	1	127.1250	0.012	2	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.5405	0.190	4	127.5405	0.036	4	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3970	0.000	1	127.3970	0.000	1	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a,6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H){3|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[6,6a]O[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7440	0.000	1	125.7440	0.000	1	126.8585	0.609	11	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6325	0.491	2	125.5307	0.152	3	125.5307	0.152	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](C[6a]C[5a,6a]C[6a])(N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H){1|Re<6>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3270	0.000	1	125.5307	0.152	3	125.5307	0.152	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a,6a](N[5a,6,6a]C[6,6a,6a]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9140	0.000	1	126.9140	0.000	1	126.9140	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	C[5a,6a](N[5a,6,6a]B[6,6,6a]C[5a,6])(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H){1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4207	0.098	4	125.4207	0.010	4	125.4207	0.010	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9920	0.000	1	125.8240	0.056	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){2|C<3>,2|H<1>,2|N<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6560	0.000	1	125.8240	0.056	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0700	0.000	1	126.0700	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1810	0.000	1	126.1810	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8790	0.000	1	125.8790	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1450	0.100	2	126.1450	0.010	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7048	0.103	5	125.7048	0.011	5	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1630	0.000	1	126.1630	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.6770	0.000	1	125.6770	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9490	0.038	2	126.1025	0.035	6	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2830	0.000	1	126.1025	0.035	6	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9190	0.000	1	126.1025	0.035	6	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2575	0.114	2	126.1025	0.035	6	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|Cl<1>,1|N<2>,1|S<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0920	0.000	1	126.1022	0.007	4	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0210	0.000	1	126.1022	0.007	4	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1480	0.103	2	126.1022	0.007	4	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4430	0.000	1	126.4430	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]O[6a]O){1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4625	0.190	2	126.4625	0.036	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3590	0.000	1	126.3590	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]N[6a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4263	0.124	3	126.4263	0.015	3	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|I<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5270	0.000	1	126.2903	0.030	4	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2113	0.086	3	126.2903	0.030	4	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1950	0.147	2	126.1950	0.022	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]N){2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3130	0.000	1	126.3130	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.4720	0.190	2	126.4720	0.036	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8925	0.049	2	126.8925	0.002	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.7110	0.000	1	126.6037	0.042	3	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[5a]C[5a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5500	0.260	2	126.6037	0.042	3	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|H<1>,3|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.9430	0.054	2	125.9430	0.003	2	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]C){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.2400	0.000	1	127.2400	0.000	1	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9027	0.041	4	126.9746	0.027	5	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	127.2620	0.000	1	126.9746	0.027	5	126.2805	0.166	53	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H){1|C<3>,1|O<1>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	127.8730	0.000	1	127.7950	0.012	2	127.9600	0.041	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.7170	0.000	1	127.7950	0.012	2	127.9600	0.041	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a]N[5a])(C[5a]C[5a]H)(N[6a]C[6a]H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	128.1250	0.057	2	128.1250	0.003	2	127.9600	0.041	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5,6a]O)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]N[5,6a]O)(C[5a]C[5a]H){2|Br<1>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.3003	0.680	4	126.3003	0.463	4	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[5a]N[6a])(C[5a]C[5a]H){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8200	0.038	2	125.8200	0.001	2	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[5a]C[6a])(C[6a]C[6a,6a]C)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.0040	0.000	1	126.0040	0.000	1	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5650	0.000	1	126.2972	0.034	9	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3027	0.133	7	126.2972	0.034	9	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9910	0.000	1	126.2972	0.034	9	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]C[6a,6a]C[5a])(C[6a]C[6a]Si)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0760	0.000	1	126.0760	0.000	1	126.2115	0.133	17	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H)	C[5a,6a](N[6a,6a]B[6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H){1|B<3>,2|C<3>}	C[5a,6a](N[6a,6a]B[6a,6a]C[5a,6a])(C[5a,6a]C[5a,6a]S[5a])(C[5a]C[5a]H){1|C<4>,1|S<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3398	0.140	6	123.3398	0.020	6	123.3398	0.020	6	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a,5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H)	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a,5a]H)	H(C[5a]C[5a,6a]N[5a,5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a,5a]C[5a,5a]B[5a])(H){1|N<3>,6|C<3>}	C[5a,6a](C[5a,6a]C[5a,5a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a,5a]H){1|B<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]N[5a,5a])	125.3690	0.000	1	125.3690	0.000	1	125.3690	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]N[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H){1|N<3>,2|F<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,6|C<3>}	H(C[5a]C[5a,6a]N[5a,6])	124.8280	0.000	1	124.8280	0.000	1	125.1025	0.151	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a,6]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H)	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(C[6a]C[6a]F)	H(C[5a]C[5a,6a]N[5a,6])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a,6]C[5a,6]B[6])(H){1|N<3>,3|C<3>,3|F<1>}	C[5a,6a](C[5a,6a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(C[6a]C[6a]F){1|B<4>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6a]N[5a,6])	125.3770	0.000	1	125.3770	0.000	1	125.1025	0.151	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a]C)(H){1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a,6a]N[5a])(C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	131.8683	4.586	3	131.8683	21.028	3	131.8683	21.028	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a,6a]N[5a])	125.3340	0.000	1	125.3340	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	126.8985	0.063	2	126.8985	0.004	2	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H){1|O<1>,1|O<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){3|C<3>}	H(C[5a]C[5a,6a]N[5a])	127.0680	0.000	1	127.0680	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	130.9804	3.239	10	129.2680	10.383	17	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	126.8217	0.284	7	129.2680	10.383	17	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	126.8330	0.000	1	126.8330	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|C<3>,1|O<1>,1|O<2>}	C[5a,6a](C[5a,6a]C[6a,6a]N[5a])(C[5a]N[5a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a,6a]N[5a])	126.9960	0.000	1	126.9960	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]N[5a])	126.6915	0.033	2	127.2390	2.885	21	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a,6a]N[5a])	126.6775	0.046	2	127.2390	2.885	21	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	127.3695	1.874	17	127.2390	2.885	21	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|N<3>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	127.1510	0.000	1	127.1510	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]N[5a])	126.8170	0.000	1	126.8170	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	126.9615	0.206	2	126.9615	0.042	2	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	127.0040	0.113	2	127.0040	0.013	2	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	126.7700	0.000	1	126.7700	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]N){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	126.7835	0.224	2	126.7835	0.050	2	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H){1|C<4>,1|O<2>,2|H<1>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	127.4280	0.000	1	127.4280	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]N){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	127.3100	0.000	1	127.3100	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|O<2>,1|S<2>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[5a]N[5a]H)(C[6a]N[6a]S){1|C<3>,1|C<4>}	H(C[5a]C[5a,6a]N[5a])	126.9887	0.290	3	126.9887	0.084	3	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Os)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Os)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|Os<9>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	125.7650	0.000	1	125.7650	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Ru)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]Ru)(H){1|H<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|Ru<6>,1|C<3>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	133.3980	0.000	1	133.3980	0.000	1	127.7785	5.460	60	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H)	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]H)(H){4|C<3>}	C[5a,6a](C[5a,6a]C[6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(C[5a]N[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]N[5a])	126.0285	0.295	2	126.0285	0.087	2	126.0285	0.087	2	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|Cl<1>,2|C<3>}	C[5a,6a](C[5a,6a]C[6a]N[5a])(C[6a]C[6a]Cl)(C[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a,6a]N[5a])	126.8490	0.000	1	126.8490	0.000	1	126.5983	0.048	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H)	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(H){1|N<3>,2|N<2>}	C[5a,6a](C[5a,6a]N[5a]N[6a])(C[6a]N[6a]N[5])(C[5a]N[5a]H){1|C<3>,3|C<4>}	H(C[5a]C[5a,6a]N[5a])	126.4730	0.034	2	126.4730	0.001	2	126.5983	0.048	3	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	C[6a,6a]-3:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(H)	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]C)(H){4|C<3>}	C[5a,6a](C[6a,6a]C[6a,6a]C[6a])(C[5a,6a]C[5a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]N[5a])	125.7400	0.000	1	125.7400	0.000	1	125.7400	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]C)(H)	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H)	H(C[5a]C[5a,6a]N[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]B[5a]C)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a,6a](N[5a,6a]B[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]H){1|B<3>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a,6a]N[5a])	127.9230	0.000	1	127.9230	0.000	1	127.9230	0.000	1	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a,6a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a,6a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	C[5a,6a](C[5a,6a]C[6a]S[5a])(C[6a]C[5a,6a]H)(C[5a]C[5a]H){1|B<6>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a,6a]C[5a])	122.8090	0.378	4	122.8090	0.143	4	122.8090	0.143	4	125.8558	2.291	1421	125.7723	2.550	1721	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.4515	0.975	22	125.5430	1.099	23	125.5430	1.099	23	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|H<1>}	H(C[5a]C[5a]N[5a])	127.5540	0.000	1	125.5430	1.099	23	125.5430	1.099	23	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(I){1|C<3>}	H(C[5a]C[5a]N[5a])	125.5600	0.262	8	125.5600	0.068	8	125.5600	0.068	8	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.2990	0.000	1	125.4540	0.048	2	125.4540	0.048	2	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<4>}	H(C[5a]C[5a]N[5a])	125.6090	0.000	1	125.4540	0.048	2	125.4540	0.048	2	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|C<3>}	H(C[5a]C[5a]N[5a])	122.2255	0.316	2	122.3943	0.135	3	122.3943	0.135	3	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Br){1|N<3>}	H(C[5a]C[5a]N[5a])	122.7320	0.000	1	122.3943	0.135	3	122.3943	0.135	3	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]Cl)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(Cl){1|N<3>}	H(C[5a]C[5a]N[5a])	122.4190	0.000	1	122.4190	0.000	1	122.4190	0.000	1	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	122.0425	1.748	29	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	H(C[5a]C[5a]N[5a])	122.3069	0.773	8	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	H(C[5a]C[5a]N[5a])	122.5447	1.551	12	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	H(C[5a]C[5a]N[5a])	122.4271	1.730	50	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<4>}	H(C[5a]C[5a]N[5a])	122.8945	0.476	2	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|P<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|P<4>}	H(C[5a]C[5a]N[5a])	122.1950	0.000	1	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	H(C[5a]C[5a]N[5a])	121.6980	0.113	4	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	H(C[5a]C[5a]N[5a])	122.2343	0.047	3	122.3033	2.488	109	122.3033	2.488	109	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]I)(N[5a]C[5a])(H){1|I<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(I){1|I<1>}	H(C[5a]C[5a]N[5a])	121.9870	0.000	1	121.9870	0.000	1	121.9870	0.000	1	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<3>}	H(C[5a]C[5a]O[5a])	125.9750	0.000	1	125.9480	0.001	2	125.9480	0.001	2	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(H){1|C<4>}	H(C[5a]C[5a]O[5a])	125.9210	0.000	1	125.9480	0.001	2	125.9480	0.001	2	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(Br){1|C<3>}	H(C[5a]C[5a]S[5a])	125.4290	0.355	2	125.4290	0.126	2	125.4290	0.126	2	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<3>}	H(C[5a]C[5a]S[5a])	125.1991	2.239	29	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|C<4>}	H(C[5a]C[5a]S[5a])	124.9614	0.284	9	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<2>}	H(C[5a]C[5a]S[5a])	126.5241	3.180	12	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<3>}	H(C[5a]C[5a]S[5a])	125.1476	1.257	50	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|N<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|N<4>}	H(C[5a]C[5a]S[5a])	124.3595	0.071	2	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|P<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|P<4>}	H(C[5a]C[5a]S[5a])	124.7670	0.000	1	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<2>}	H(C[5a]C[5a]S[5a])	125.1415	0.228	4	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|S<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(H){1|S<4>}	H(C[5a]C[5a]S[5a])	124.6433	0.072	3	125.2644	3.245	110	125.2644	3.245	110	124.0129	4.775	261	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]){1|C<3>}	H(C[5a]C[5a]N[5a])	125.3150	0.000	1	125.3150	0.000	1	125.3150	0.000	1	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CN){1|C<3>}	H(C[5a]C[5a]N[5a])	125.1333	0.101	3	125.1333	0.010	3	125.1333	0.010	3	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|C<3>}	H(C[5a]C[5a]N[5a])	121.5870	0.000	1	121.2230	0.265	2	121.2230	0.265	2	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CW){1|N<3>}	H(C[5a]C[5a]N[5a])	120.8590	0.000	1	121.2230	0.265	2	121.2230	0.265	2	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NN){1|N<3>}	H(C[5a]C[5a]N[5a])	121.2240	0.209	2	121.2240	0.044	2	121.5980	0.442	3	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]N[5a])(NC)	H(C[5a]C[5a]N[5a])	122.3460	0.000	1	122.3460	0.000	1	121.5980	0.442	3	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OC){1|N<3>}	H(C[5a]C[5a]S[5a])	125.4820	0.016	2	125.4820	0.000	2	125.3680	0.039	3	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(OH){1|C<3>}	H(C[5a]C[5a]S[5a])	125.1400	0.000	1	125.1400	0.000	1	125.3680	0.039	3	123.6716	3.989	12	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	H(C[5a]C[5a]N[5a])	125.0810	0.289	3	125.0810	0.084	3	125.1818	0.067	5	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	125.2190	0.000	1	125.3330	0.026	2	125.1818	0.067	5	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	125.4470	0.000	1	125.3330	0.026	2	125.1818	0.067	5	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCH){1|C<3>}	H(C[5a]C[5a]N[5a])	124.0800	0.000	1	124.0800	0.000	1	124.4750	0.130	3	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	124.7860	0.000	1	124.7860	0.000	1	124.4750	0.130	3	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(COO){1|N<3>}	H(C[5a]C[5a]N[5a])	124.5590	0.000	1	124.5590	0.000	1	124.4750	0.130	3	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<3>}	H(C[5a]C[5a]N[5a])	121.6990	0.000	1	121.4600	0.114	2	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CCH){1|C<4>}	H(C[5a]C[5a]N[5a])	121.2210	0.000	1	121.4600	0.114	2	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]C){1|H<1>}	H(C[5a]C[5a]N[5a])	121.5360	0.000	1	121.5360	0.000	1	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	121.7730	0.000	1	121.7730	0.000	1	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHO){1|N<3>}	H(C[5a]C[5a]N[5a])	122.1090	0.000	1	122.1090	0.000	1	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	121.5660	0.000	1	121.9675	0.167	4	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|H<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|H<1>}	H(C[5a]C[5a]N[5a])	122.5350	0.000	1	121.9675	0.167	4	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COO){1|N<3>}	H(C[5a]C[5a]N[5a])	121.8845	0.073	2	121.9675	0.167	4	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|C<3>}	H(C[5a]C[5a]N[5a])	121.3460	0.078	3	121.3272	0.005	4	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(COW){1|N<3>}	H(C[5a]C[5a]N[5a])	121.2710	0.000	1	121.3272	0.005	4	121.6552	0.147	13	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(NOO){1|N<3>}	H(C[5a]C[5a]N[5a])	122.6404	0.437	9	122.6404	0.191	9	122.6404	0.191	9	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<2>}	H(C[5a]C[5a]N[5a])	121.2970	0.000	1	122.0025	0.995	2	122.0025	0.995	2	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(PC[6a]2){1|N<3>}	H(C[5a]C[5a]N[5a])	122.7080	0.000	1	122.0025	0.995	2	122.0025	0.995	2	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	H(C[5a]C[5a]O[5a])	134.6940	0.000	1	134.6940	0.000	1	130.3980	36.911	2	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(COO){1|C<3>}	H(C[5a]C[5a]O[5a])	126.1020	0.000	1	126.1020	0.000	1	130.3980	36.911	2	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCH){1|C<4>}	H(C[5a]C[5a]S[5a])	124.8397	0.497	8	124.8397	0.247	8	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCN){1|N<3>}	H(C[5a]C[5a]S[5a])	125.2142	0.827	5	125.2142	0.684	5	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<3>}	H(C[5a]C[5a]S[5a])	124.3430	0.000	1	125.1278	0.090	36	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|C<4>}	H(C[5a]C[5a]S[5a])	125.1792	0.246	33	125.1278	0.090	36	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CNO){1|N<3>}	H(C[5a]C[5a]S[5a])	124.6710	0.322	2	125.1278	0.090	36	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|C<3>}	H(C[5a]C[5a]S[5a])	124.8920	0.000	1	124.6680	0.100	2	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(COO){1|N<3>}	H(C[5a]C[5a]S[5a])	124.4440	0.000	1	124.6680	0.100	2	125.0730	0.174	51	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|H<1>,2|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	126.1687	2.381	3	126.1687	5.670	3	126.1687	5.670	3	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(H){1|O<1>}	C[5a](C[5a]S[5a]H)(S[5a]C[5a])(CCS){1|O<1>}	H(C[5a]C[5a]S[5a])	120.1527	0.341	3	120.1527	0.116	3	120.1527	0.116	3	124.2539	3.989	91	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH){1|C<3>}	H(C[5a]C[5a]N[5a])	124.9880	0.000	1	124.9880	0.000	1	125.2577	1.308	12	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(C[5a]C[5a]N[5a])	124.9453	0.298	8	124.9453	0.089	8	125.2577	1.308	12	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.1807	2.275	3	126.1807	5.178	3	125.2577	1.308	12	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH){1|Cl<1>}	H(C[5a]C[5a]N[5a])	121.2720	0.000	1	121.2720	0.000	1	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	H(C[5a]C[5a]N[5a])	121.5525	0.199	2	122.2341	4.175	44	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<2>}	H(C[5a]C[5a]N[5a])	122.7601	2.681	12	122.2341	4.175	44	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	H(C[5a]C[5a]N[5a])	122.0692	1.813	30	122.2341	4.175	44	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	H(C[5a]C[5a]N[5a])	121.4600	0.368	4	121.4600	0.135	4	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS){1|Cl<1>}	H(C[5a]C[5a]N[5a])	121.1380	0.000	1	121.1380	0.000	1	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Br<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Br<1>}	H(C[5a]C[5a]N[5a])	121.4510	0.000	1	121.4415	0.000	2	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Cl<1>}	H(C[5a]C[5a]N[5a])	121.4320	0.000	1	121.4415	0.000	2	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH){1|Cl<1>}	H(C[5a]C[5a]N[5a])	121.5088	0.072	4	121.5088	0.005	4	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	H(C[5a]C[5a]N[5a])	122.4312	2.346	5	122.4312	5.503	5	122.0922	3.480	61	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(SC[6a]OO){1|N<3>}	H(C[5a]C[5a]N[5a])	124.1170	0.000	1	124.1170	0.000	1	124.1170	0.000	1	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH){1|C<4>}	H(C[5a]C[5a]O[5a])	131.0060	0.000	1	131.0060	0.000	1	127.6170	8.634	3	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH){1|C<3>}	H(C[5a]C[5a]O[5a])	125.9225	0.202	2	125.9225	0.041	2	127.6170	8.634	3	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<4>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|C<4>}	H(C[5a]C[5a]S[5a])	124.6190	0.411	4	124.5908	0.131	5	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC3){1|N<2>}	H(C[5a]C[5a]S[5a])	124.4780	0.000	1	124.5908	0.131	5	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH){1|C<3>}	H(C[5a]C[5a]S[5a])	124.4910	0.000	1	124.4910	0.000	1	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(C[5a]C[5a]S[5a])	126.2555	2.644	2	125.9702	2.939	5	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<2>}	H(C[5a]C[5a]S[5a])	125.1410	1.430	2	125.9702	2.939	5	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<3>}	H(C[5a]C[5a]S[5a])	127.0580	0.000	1	125.9702	2.939	5	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH){1|N<3>}	H(C[5a]C[5a]S[5a])	124.8470	0.000	1	124.8470	0.000	1	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH){1|N<3>}	H(C[5a]C[5a]S[5a])	134.7435	0.527	2	134.7435	0.278	2	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	H(C[5a]C[5a]S[5a])	124.3077	0.180	4	124.8462	2.529	18	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<2>}	H(C[5a]C[5a]S[5a])	125.1178	2.233	4	124.8462	2.529	18	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<3>}	H(C[5a]C[5a]S[5a])	124.9529	1.712	10	124.8462	2.529	18	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]S[5a])	124.9470	0.348	2	125.0222	0.081	4	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|H<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|H<1>}	H(C[5a]C[5a]S[5a])	125.0975	0.316	2	125.0222	0.081	4	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|C<3>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|C<3>}	H(C[5a]C[5a]S[5a])	124.5890	0.000	1	124.8637	0.063	3	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|N<2>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|N<2>}	H(C[5a]C[5a]S[5a])	125.0010	0.113	2	124.8637	0.063	3	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(H){1|Cl<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH){1|Cl<1>}	H(C[5a]C[5a]S[5a])	124.7260	0.000	1	124.7260	0.000	1	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:2:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C)(S[5a]N[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	H(C[5a]C[5a]S[5a])	125.6180	0.000	1	125.6180	0.000	1	125.4606	6.096	41	123.7421	7.215	118	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	128.5600	0.000	1	128.5600	0.000	1	124.9295	5.858	4	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7270	0.031	2	123.7270	0.001	2	124.9295	5.858	4	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.7040	0.000	1	123.7040	0.000	1	124.9295	5.858	4	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7060	0.000	1	123.7060	0.000	1	123.7060	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.4470	0.000	1	124.4470	0.000	1	123.2395	0.358	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	123.1610	0.000	1	123.1610	0.000	1	123.2395	0.358	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	122.9350	0.057	2	122.9573	0.002	4	123.2395	0.358	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	122.9795	0.043	2	122.9573	0.002	4	123.2395	0.358	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){3|C<3>}	H(C[5a]C[5a]N[5a])	124.3840	0.000	1	124.3840	0.000	1	124.5995	0.257	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|C<3>}	H(C[5a]C[5a]N[5a])	124.2020	0.267	2	124.6426	0.307	5	124.5995	0.257	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|C<4>}	H(C[5a]C[5a]N[5a])	124.8310	0.666	2	124.6426	0.307	5	124.5995	0.257	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|H<1>}	H(C[5a]C[5a]N[5a])	125.1470	0.000	1	124.6426	0.307	5	124.5995	0.257	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C){3|C<3>}	H(C[5a]C[5a]N[5a])	124.2190	0.000	1	124.2190	0.000	1	124.2190	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|B<3>,1|C<4>}	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]H)(Cl){1|C<4>,2|O<2>}	H(C[5a]C[5a]N[5a])	124.8980	0.000	1	124.8980	0.000	1	124.3984	0.080	5	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(Cl){1|C<3>}	H(C[5a]C[5a]N[5a])	124.2735	0.057	4	124.2735	0.003	4	124.3984	0.080	5	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]F)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(F){1|C<4>}	H(C[5a]C[5a]N[5a])	125.5290	0.000	1	125.5290	0.000	1	125.5290	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0087	0.117	3	124.6668	2.730	18	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7348	2.668	5	124.6668	2.730	18	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Mn<5>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.2750	0.199	2	124.6668	2.730	18	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	123.8440	0.199	8	124.6668	2.730	18	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	123.9740	0.000	1	124.0327	0.003	3	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Co<6>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Co<6>}	H(C[5a]C[5a]N[5a])	124.0620	0.037	2	124.0327	0.003	3	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4940	0.000	1	124.4940	0.000	1	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0420	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0962	0.086	4	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.9380	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.0570	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0740	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Mn<6>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.2390	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<6>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.6930	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<7>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<7>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.7770	0.264	4	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0780	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0740	0.457	4	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.8750	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]N[5a])	123.8150	0.000	1	124.2190	0.453	21	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	123.6935	0.249	8	123.6935	0.062	8	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	123.5700	0.000	1	124.1288	0.409	5	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	123.8090	0.000	1	124.1288	0.409	5	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<4>,1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|Cu<4>}	H(C[5a]C[5a]N[5a])	124.5360	0.000	1	124.1288	0.409	5	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	124.3645	0.972	2	124.1288	0.409	5	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	123.9850	0.088	2	123.8942	0.012	6	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	123.8487	0.098	4	123.8942	0.012	6	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<3>}	H(C[5a]C[5a]N[5a])	124.1033	0.416	3	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	124.6577	1.617	52	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.7815	2.175	169	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	124.5940	2.149	244	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|N<3>}	H(C[5a]C[5a]N[5a])	126.7375	4.074	2	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]N[5a]H)2(H){1|P<4>}	H(C[5a]C[5a]N[5a])	123.9297	0.420	3	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<5>}	C[5a](C[5a]N[5a]H)2(H){1|P<5>}	H(C[5a]C[5a]N[5a])	123.9790	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)2(H){1|S<4>}	H(C[5a]C[5a]N[5a])	123.5800	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ir<6>}	H(C[5a]C[5a]N[5a])	124.7810	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ni<6>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ni<6>}	H(C[5a]C[5a]N[5a])	126.5390	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<4>}	H(C[5a]C[5a]N[5a])	125.6213	0.268	4	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<6>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<6>}	H(C[5a]C[5a]N[5a])	124.3350	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ru<6>}	H(C[5a]C[5a]N[5a])	130.7673	5.647	3	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ti<10>,1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ti<10>}	H(C[5a]C[5a]N[5a])	124.2620	0.000	1	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.0650	2.334	9	124.7205	4.677	495	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	123.7600	0.000	1	123.7600	0.000	1	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	123.3160	0.000	1	123.3160	0.000	1	124.6627	4.284	559	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(I){1|C<4>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.3810	0.000	1	124.3810	0.000	1	123.9903	0.306	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|B<4>}	H(C[5a]C[5a]N[5a])	123.9400	0.000	1	123.9122	0.337	5	123.9903	0.306	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|C<3>}	H(C[5a]C[5a]N[5a])	123.9300	0.000	1	123.9122	0.337	5	123.9903	0.306	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|C<4>}	H(C[5a]C[5a]N[5a])	123.4900	0.594	2	123.9122	0.337	5	123.9903	0.306	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|H<1>}	H(C[5a]C[5a]N[5a])	124.7110	0.000	1	123.9122	0.337	5	123.9903	0.306	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]N[5a])	125.2589	1.690	16	125.3227	2.722	20	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]N[5a])	128.0980	0.000	1	125.3227	2.722	20	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8325	0.110	2	125.3227	2.722	20	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5500	0.000	1	125.3227	2.722	20	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	125.1305	0.175	2	126.1706	4.166	11	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.4018	2.208	9	126.1706	4.166	11	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]N[5a])	124.4860	0.037	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	H(C[5a]C[5a]N[5a])	124.7409	0.386	13	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.3665	0.718	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.0968	1.164	123	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	125.0990	1.574	8	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	124.7431	1.010	25	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	H(C[5a]C[5a]N[5a])	124.4850	0.162	3	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	H(C[5a]C[5a]N[5a])	136.4920	2.191	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.5199	1.649	204	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|I<1>}	H(C[5a]C[5a]N[5a])	126.5660	2.616	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<2>}	H(C[5a]C[5a]N[5a])	124.0515	0.398	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	H(C[5a]C[5a]N[5a])	124.8764	0.795	8	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	H(C[5a]C[5a]N[5a])	124.7135	0.037	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	H(C[5a]C[5a]N[5a])	125.6002	1.846	13	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	H(C[5a]C[5a]N[5a])	124.9750	0.768	13	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>}	H(C[5a]C[5a]N[5a])	126.4250	0.000	1	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<4>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Pt<4>}	H(C[5a]C[5a]N[5a])	124.4680	0.000	1	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<5>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ru<5>}	H(C[5a]C[5a]N[5a])	126.4110	0.000	1	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<1>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<1>}	H(C[5a]C[5a]N[5a])	139.0550	0.000	1	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<2>}	H(C[5a]C[5a]N[5a])	125.4750	0.969	3	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	H(C[5a]C[5a]N[5a])	127.9340	0.000	1	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.6470	1.440	2	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	125.2043	1.120	34	125.3524	2.930	466	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.9292	0.907	88	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.1238	2.215	16	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<2>}	H(C[5a]C[5a]N[5a])	125.4160	0.798	3	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	H(C[5a]C[5a]N[5a])	124.9726	0.274	5	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	H(C[5a]C[5a]N[5a])	124.6718	0.929	9	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<2>}	H(C[5a]C[5a]N[5a])	124.9690	0.000	1	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<3>}	H(C[5a]C[5a]N[5a])	129.9550	0.000	1	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.2622	0.925	29	125.1476	1.476	152	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.3320	0.000	1	125.2647	0.909	3	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.7310	0.717	2	125.2647	0.909	3	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|P<3>,1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	H(C[5a]C[5a]N[5a])	124.9730	0.000	1	124.6222	0.046	9	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	H(C[5a]C[5a]N[5a])	124.5685	0.098	2	124.6222	0.046	9	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	H(C[5a]C[5a]N[5a])	124.5817	0.210	6	124.6222	0.046	9	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	124.1530	0.000	1	124.2242	0.031	4	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	124.2480	0.208	3	124.2242	0.031	4	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a]N[5a])	125.2815	0.040	2	125.2815	0.002	2	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|B<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]N[5a])	125.4980	0.000	1	125.4980	0.000	1	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]N[5a])	125.2450	0.000	1	125.4700	0.101	2	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]N[5a])	125.6950	0.000	1	125.4700	0.101	2	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	127.2497	3.513	3	127.1552	8.265	4	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	126.8720	0.000	1	127.1552	8.265	4	125.3129	2.588	674	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|H<1>,1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|I<1>}	H(C[5a]C[5a]N[5a])	126.2620	0.000	1	126.2325	0.002	2	124.9755	0.961	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(I){1|H<1>}	H(C[5a]C[5a]N[5a])	126.2030	0.000	1	126.2325	0.002	2	124.9755	0.961	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a])(H){1|S<2>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(I){1|S<2>}	H(C[5a]C[5a]N[5a])	124.3470	0.145	4	124.3470	0.021	4	124.9755	0.961	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){1|C<3>,1|P<4>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0340	0.000	1	124.0340	0.000	1	124.1090	0.006	3	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1465	0.062	2	124.1465	0.004	2	124.1090	0.006	3	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4480	0.000	1	123.4480	0.000	1	123.4480	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]Br)(N[5a]C[5a,6])(H){1|C<4>,1|N<2>}	C[5a](N[5a,6]C[5a,6]N[6])(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.9510	0.175	2	124.9510	0.031	2	124.9510	0.031	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.7817	1.505	10	124.7817	2.265	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){3|N<3>}	H(C[5a]C[5a]N[5a])	123.8450	0.000	1	123.8450	0.000	1	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,2|F<1>}	H(C[5a]C[5a]N[5a])	124.2475	0.118	2	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4990	0.000	1	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.1295	0.192	2	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3090	0.000	1	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	128.9150	0.000	1	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	H(C[5a]C[5a]N[5a])	124.5125	0.149	2	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6820	0.000	1	124.8184	2.114	10	124.7546	2.014	21	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]Cl)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6830	0.000	1	124.6830	0.000	1	124.6830	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	123.7958	0.109	12	123.7958	0.012	12	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0840	0.000	1	124.0840	0.000	1	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.5060	0.115	2	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.8667	0.169	4	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]N[5a])	123.5160	0.000	1	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	131.0780	0.000	1	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4675	0.016	2	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.8080	0.620	7	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	123.5660	0.000	1	124.1239	3.178	18	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.9810	0.000	1	123.9810	0.000	1	123.9952	1.773	32	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]F)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(F){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	129.5150	0.000	1	129.5150	0.000	1	129.5150	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4010	0.000	1	124.4010	0.000	1	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6160	0.000	1	124.6160	0.000	1	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.4960	0.000	1	124.6083	0.033	6	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|H<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.3810	0.000	1	124.6083	0.033	6	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6933	0.157	4	124.6083	0.033	6	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5430	0.000	1	124.7387	0.197	4	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.3750	0.000	1	124.7387	0.197	4	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.3590	0.000	1	124.7387	0.197	4	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6780	0.000	1	124.7387	0.197	4	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<3>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8040	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.8360	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9250	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	126.1542	2.077	5	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.5230	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2522	1.302	81	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.3227	0.126	7	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9001	0.928	7	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.3651	0.854	11	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.1990	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6380	0.079	2	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.6440	0.000	1	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Se<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4990	0.091	2	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	125.0416	0.872	8	125.1962	1.465	129	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|C<3>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	129.4640	0.000	1	128.0515	3.990	2	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|H<1>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.6390	0.000	1	128.0515	3.990	2	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.3198	0.775	12	125.7785	3.286	13	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	131.2830	0.000	1	125.7785	3.286	13	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cr<6>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6010	0.230	3	126.6010	0.053	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<2>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.1940	0.000	1	126.8258	1.370	10	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.7590	0.000	1	126.8258	1.370	10	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	127.2370	3.332	2	126.8258	1.370	10	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.7840	0.602	2	126.8258	1.370	10	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.8158	0.197	4	126.8258	1.370	10	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.9290	0.099	2	126.5256	3.607	9	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.9817	1.928	7	126.5256	3.607	9	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<6>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4275	0.170	2	126.4275	0.029	2	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6695	0.925	6	126.6695	0.855	6	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.6710	0.000	1	126.8003	0.022	9	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.8165	0.150	8	126.8003	0.022	9	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<5>}	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	H(C[5a]C[5a]N[5a])	124.7995	0.706	2	124.7995	0.499	2	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.2802	0.401	4	124.2802	0.161	4	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<3>,1|P<4>}	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H){1|P<4>}	H(C[5a]C[5a]N[5a])	121.5720	0.000	1	121.5720	0.000	1	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	123.9555	0.993	2	124.2423	0.740	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	124.8160	0.000	1	124.2423	0.740	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<5>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.7572	0.422	4	124.8102	0.148	5	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<6>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.0220	0.000	1	124.8102	0.148	5	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.8890	0.769	3	125.8890	0.591	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Sn<5>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	124.6100	0.000	1	124.6100	0.000	1	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Zn<6>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.9355	0.172	2	126.9355	0.030	2	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.1160	0.000	1	127.2907	7.656	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.3780	2.867	2	127.2907	7.656	3	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.9160	0.000	1	125.9160	0.000	1	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.1698	0.924	13	125.1698	0.854	13	125.4688	1.914	233	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(H){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.0240	0.082	2	124.0240	0.007	2	124.0240	0.007	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H){2|C<3>}	H(C[5a]C[5a]O[5a])	123.6555	0.105	2	123.6555	0.011	2	123.6555	0.011	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.3940	0.000	1	124.4905	0.019	2	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.5870	0.000	1	124.4905	0.019	2	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.5160	0.000	1	124.3960	0.029	3	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.2010	0.000	1	124.3960	0.029	3	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.4710	0.000	1	124.3960	0.029	3	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	132.4970	0.000	1	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.4233	0.781	3	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5013	0.194	3	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	131.0160	0.000	1	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.5428	0.214	6	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.4100	0.123	5	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.2940	0.130	2	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.3647	0.258	9	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<2>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.3950	0.000	1	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.1830	0.000	1	124.7826	3.529	32	124.7354	3.056	37	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.0530	0.038	3	124.0530	0.001	3	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]O[5a])	128.3580	6.709	2	126.8783	29.074	3	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){3|C<3>}	H(C[5a]C[5a]O[5a])	123.9190	0.000	1	126.8783	29.074	3	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]O[5a])	125.4400	4.100	4	126.0149	15.004	22	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.6350	0.000	1	126.0149	15.004	22	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]O[5a])	130.1407	4.457	4	126.0149	15.004	22	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.0395	0.317	4	126.0149	15.004	22	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]O[5a])	125.5790	3.747	9	126.0149	15.004	22	125.8972	14.319	28	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]Br)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(Br){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	128.0897	4.760	6	128.0897	22.657	6	128.0897	22.657	6	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]O[5a])	136.2120	0.000	1	130.4335	66.782	2	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]O[5a])	124.6550	0.000	1	130.4335	66.782	2	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]O[5a])	124.4925	0.165	2	128.9758	23.463	10	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]O[5a])	124.6910	0.000	1	128.9758	23.463	10	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	133.4914	1.327	5	128.9758	23.463	10	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.3125	0.302	2	128.9758	23.463	10	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|B<3>}	H(C[5a]C[5a]O[5a])	134.8090	0.000	1	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]O[5a])	124.3480	0.000	1	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]O[5a])	125.1625	1.371	6	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]O[5a])	125.2850	2.744	23	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]O[5a])	124.6179	5.491	25	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]O[5a])	125.2328	2.593	21	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]O[5a])	138.1460	0.000	1	125.3227	16.901	78	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]O[5a])	124.9930	0.000	1	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]O[5a])	126.0320	0.000	1	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]O[5a])	124.2670	0.000	1	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.5470	0.000	1	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.9490	0.355	6	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]O[5a])	131.2265	1.399	2	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.6315	0.144	2	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]O[5a])	127.1414	7.857	11	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	126.2995	6.533	20	126.3510	34.378	45	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]O[5a])	134.4550	0.000	1	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]O[5a])	127.5725	4.850	6	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.9710	0.000	1	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	125.3365	1.083	2	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.8827	0.726	66	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.4280	0.000	1	125.2107	3.701	77	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H){3|C<3>}	H(C[5a]C[5a]O[5a])	124.5355	0.129	2	124.5355	0.017	2	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|As<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|As<3>}	H(C[5a]C[5a]O[5a])	135.7407	1.463	3	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<2>}	H(C[5a]C[5a]O[5a])	133.1940	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]O[5a])	125.5556	2.963	477	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]O[5a])	125.7322	2.928	219	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Fe<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Fe<8>}	H(C[5a]C[5a]O[5a])	124.9070	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	H(C[5a]C[5a]O[5a])	124.5915	0.009	2	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<3>}	H(C[5a]C[5a]O[5a])	129.9203	5.241	7	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<4>}	H(C[5a]C[5a]O[5a])	124.9265	2.179	44	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ir<7>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ir<7>}	H(C[5a]C[5a]O[5a])	125.2360	2.114	2	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Nb<7>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Nb<7>}	H(C[5a]C[5a]O[5a])	124.8270	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ni<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ni<4>}	H(C[5a]C[5a]O[5a])	124.4440	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Pd<4>}	H(C[5a]C[5a]O[5a])	124.8710	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Se<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]O[5a])	124.6810	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Se<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<3>}	H(C[5a]C[5a]O[5a])	124.5830	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Sn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Sn<4>}	H(C[5a]C[5a]O[5a])	124.6850	0.000	1	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]O[5a])	128.0822	3.825	10	125.6807	9.266	772	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]O[5a])	124.6160	0.000	1	124.6160	0.000	1	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ni)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ni<4>,1|H<1>}	C[5a](C[5a]C[5a]Ni)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]O[5a])	124.6625	0.033	2	124.6625	0.001	2	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]Pd)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]Pd)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]O[5a])	123.8400	0.000	1	123.8400	0.000	1	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]Pt)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pt<6>,1|C<3>}	C[5a](C[5a]C[5a]Pt)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]O[5a])	124.4710	0.000	1	124.4710	0.000	1	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H){1|N<2>}	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	124.4420	0.000	1	124.4420	0.000	1	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H){1|O<2>}	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]O[5a])	119.8880	0.536	3	119.8880	0.287	3	125.6620	10.897	995	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]I)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(I){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	135.1180	2.328	2	135.1180	5.419	2	135.1180	5.419	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]Br)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(Br){3|C<3>}	H(C[5a]C[5a]S[5a])	123.4910	0.488	2	123.4910	0.238	2	123.4910	0.238	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Si<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9320	0.212	3	123.5796	0.255	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.0510	0.020	2	123.5796	0.255	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|As<3>,1|C<3>}	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.4180	0.218	2	123.4180	0.047	2	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	127.3005	0.573	4	126.5040	3.418	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){4|C<3>}	H(C[5a]C[5a]S[5a])	123.3180	0.000	1	126.5040	3.418	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1555	0.120	4	123.2244	0.034	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.5000	0.000	1	123.2244	0.034	5	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.5820	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0260	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.3110	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	126.7390	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.6240	0.042	2	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	129.3135	1.799	4	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){4|C<3>}	H(C[5a]C[5a]S[5a])	123.1450	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7820	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4432	2.003	26	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.7332	3.143	12	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.0950	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.9090	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	127.9450	0.000	1	124.3275	7.089	53	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ga<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H){1|N<4>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.9850	0.095	2	123.9850	0.009	2	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ge<4>,1|C<3>}	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H){1|Ge<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9975	0.225	4	123.9975	0.051	4	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.9210	0.024	2	122.9557	0.004	3	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0250	0.000	1	122.9557	0.004	3	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<5>}	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H){2|O<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	125.7834	4.484	9	125.7834	20.102	9	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<3>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.7140	0.146	2	123.6559	0.089	32	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.4052	0.230	8	123.6559	0.089	32	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.7664	0.308	16	123.6559	0.089	32	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|W<6>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.6762	0.216	6	123.6559	0.089	32	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H){2|C<3>,2|O<1>}	H(C[5a]C[5a]S[5a])	123.2833	0.100	3	123.2833	0.010	3	124.1825	5.098	123	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(Br){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	127.5410	4.390	2	127.5410	19.270	2	126.0587	16.227	3	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(Br){2|C<3>}	H(C[5a]C[5a]S[5a])	123.0940	0.000	1	123.0940	0.000	1	126.0587	16.227	3	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	132.3400	0.000	1	132.3400	0.000	1	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0510	0.276	2	123.0510	0.076	2	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	122.9710	0.000	1	124.1144	8.065	11	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	122.8326	0.423	8	124.1144	8.065	11	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){2|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	129.8130	0.000	2	124.1144	8.065	11	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0576	0.229	12	123.4031	1.540	38	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9720	2.318	6	123.4031	1.540	38	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.4398	1.173	20	123.4031	1.540	38	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H){2|C<3>}	H(C[5a]C[5a]S[5a])	123.2867	0.247	4	123.2867	0.061	4	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	H(C[5a]C[5a]S[5a])	122.8060	0.915	45	122.8060	0.837	45	123.2914	2.753	101	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|B<4>}	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>,1|N<3>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.2720	0.000	1	123.2720	0.000	1	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9465	0.185	2	124.5703	4.290	10	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<2>}	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7130	0.000	1	124.5703	4.290	10	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.5795	0.006	2	124.5703	4.290	10	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	125.3876	2.818	5	124.5703	4.290	10	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.0485	0.025	2	124.0485	0.001	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.7265	0.030	2	123.7265	0.001	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.9820	0.000	1	124.0105	0.002	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.0390	0.000	1	124.0105	0.002	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.8155	0.182	2	123.8155	0.033	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8455	0.117	2	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	123.9360	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.5144	1.675	5	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	134.5400	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.7970	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|S<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|S<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7425	0.147	4	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1490	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.9910	0.342	2	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.6880	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.4905	0.138	2	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.0450	0.127	2	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0057	0.329	11	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0950	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	138.7320	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.0570	0.000	1	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1705	0.281	2	124.5443	9.185	38	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H){3|C<4>}	H(C[5a]C[5a]S[5a])	124.0255	0.042	2	124.0255	0.002	2	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.3070	0.000	1	124.0294	0.979	7	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|N<3>,1|S<2>}	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.1498	1.026	6	124.0294	0.979	7	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a]S[5a])	123.2920	0.000	1	123.6240	0.083	3	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]S[5a])	123.7900	0.013	2	123.6240	0.083	3	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|O<1>}	H(C[5a]C[5a]S[5a])	123.7736	0.995	8	123.7736	0.991	8	124.2880	5.279	77	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.3640	0.191	4	123.9647	4.060	50	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.0111	0.883	9	123.9647	4.060	50	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.5049	2.014	37	123.9647	4.060	50	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7490	0.155	9	123.7490	0.024	9	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.3443	0.139	10	123.2921	0.036	12	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.0310	0.249	2	123.2921	0.036	12	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	127.8520	0.000	1	123.8851	1.378	15	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.6943	0.361	7	123.8851	1.378	15	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.5093	0.504	7	123.8851	1.378	15	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<2>,1|N<3>,1|O<1>}	H(C[5a]C[5a]S[5a])	123.6680	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.4800	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.6555	1.440	18	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Cl<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0730	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8567	2.407	19	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|I<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8340	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1870	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	126.7320	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	121.4050	0.000	1	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	123.1792	0.203	8	123.6325	3.101	52	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.1970	0.000	1	124.3698	6.137	4	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){2|C<3>}	H(C[5a]C[5a]S[5a])	123.0990	0.102	2	124.3698	6.137	4	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|N<2>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]S[5a])	128.0840	0.000	1	124.3698	6.137	4	123.7755	2.856	142	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]I)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(I){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.6310	0.000	1	123.6310	0.000	1	123.6310	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(Br){1|P<4>}	H(C[5a]C[5a]S[5a])	124.3660	0.000	1	124.3660	0.000	1	125.1305	1.864	15	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	H(C[5a]C[5a]S[5a])	125.3342	1.458	12	125.3342	2.124	12	125.1305	1.864	15	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(Br){1|H<1>}	H(C[5a]C[5a]S[5a])	124.6370	0.000	1	124.6370	0.000	1	125.1305	1.864	15	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(Br){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9440	0.000	1	123.9440	0.000	1	125.1305	1.864	15	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(Cl)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Cl)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(Cl){1|C<3>}	H(C[5a]C[5a]S[5a])	124.2555	0.023	2	124.2555	0.001	2	124.2555	0.001	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]F)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	H(C[5a]C[5a]S[5a])	125.1460	0.004	2	125.1460	0.000	2	125.1460	0.000	2	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<4>,1|B<4>}	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H){1|Si<4>,1|N<4>,2|O<2>}	H(C[5a]C[5a]S[5a])	124.6040	0.000	1	124.6040	0.000	1	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	123.9810	0.137	4	125.1411	1.460	11	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	126.8090	1.020	2	125.1411	1.460	11	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	125.4020	0.744	5	125.1411	1.460	11	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Au)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Au<4>,1|C<3>}	C[5a](C[5a]C[5a]Au)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.9320	0.000	1	123.9320	0.000	1	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.2075	0.002	2	124.2075	0.000	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	H(C[5a]C[5a]S[5a])	126.7130	1.393	2	126.7130	1.940	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.7712	1.100	30	123.7610	1.174	31	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|P<4>}	H(C[5a]C[5a]S[5a])	123.4550	0.000	1	123.7610	1.174	31	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.9787	2.623	11	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	H(C[5a]C[5a]S[5a])	123.8240	0.324	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	H(C[5a]C[5a]S[5a])	126.0273	0.847	3	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|N<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<2>}	H(C[5a]C[5a]S[5a])	123.6415	0.103	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.3221	0.925	50	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	H(C[5a]C[5a]S[5a])	125.1198	1.256	38	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|I<1>}	H(C[5a]C[5a]S[5a])	124.2515	0.074	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]S[5a])	123.7993	0.293	7	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|S<2>}	H(C[5a]C[5a]S[5a])	123.9570	0.171	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	H(C[5a]C[5a]S[5a])	124.8936	0.532	10	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]S[5a])	123.3800	0.000	1	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Cl<1>}	H(C[5a]C[5a]S[5a])	123.5030	0.559	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Pd<4>}	H(C[5a]C[5a]S[5a])	124.8710	0.123	2	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]S[5a])	130.6380	0.000	1	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<2>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	H(C[5a]C[5a]S[5a])	126.5647	2.920	3	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.8468	0.645	11	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]S[5a])	124.2643	0.366	12	124.6184	1.820	159	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.7010	0.000	1	124.4735	0.104	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.2460	0.000	1	124.4735	0.104	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]S[5a])	124.1570	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]S[5a])	127.3240	1.450	2	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|N<3>}	H(C[5a]C[5a]S[5a])	127.0810	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9530	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9340	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]S[5a])	124.9980	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	125.0375	1.725	2	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0020	0.000	1	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]S[5a])	123.8520	0.185	2	124.9627	2.709	12	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.1645	0.083	2	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	126.7710	2.068	2	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]S[5a])	123.9230	0.000	1	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	126.1415	0.028	2	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]S[5a])	124.1460	0.000	1	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.6030	0.000	1	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	125.5630	0.000	1	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.8493	0.963	3	125.1490	1.546	13	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8585	0.056	2	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7484	0.405	9	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.5495	0.330	2	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	125.2837	0.996	4	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]S[5a])	125.9365	0.624	2	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.0015	0.172	2	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8265	0.185	2	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	H(C[5a]C[5a]S[5a])	124.1418	0.726	25	124.2242	0.659	48	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	125.0860	2.671	4	125.0860	7.136	4	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ge<4>,1|C<3>}	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	128.0055	1.050	2	128.0055	1.103	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|As<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|As<4>}	H(C[5a]C[5a]S[5a])	124.0020	0.291	2	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<3>}	H(C[5a]C[5a]S[5a])	123.8740	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	H(C[5a]C[5a]S[5a])	124.2508	0.231	5	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>}	H(C[5a]C[5a]S[5a])	123.3060	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.0793	1.643	676	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]S[5a])	123.9919	1.102	154	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Fe<7>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Fe<7>}	H(C[5a]C[5a]S[5a])	124.8700	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|I<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|I<2>}	H(C[5a]C[5a]S[5a])	124.4380	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]S[5a])	123.3937	0.665	6	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|O<2>}	H(C[5a]C[5a]S[5a])	129.9450	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<3>}	H(C[5a]C[5a]S[5a])	122.8095	0.367	2	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	H(C[5a]C[5a]S[5a])	123.6983	0.571	16	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<2>}	H(C[5a]C[5a]S[5a])	123.7682	0.559	4	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<4>}	H(C[5a]C[5a]S[5a])	123.4750	0.170	2	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]S[5a])	123.9435	0.592	2	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Si<3>}	H(C[5a]C[5a]S[5a])	124.2850	0.000	1	124.0542	2.360	875	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.5213	0.321	18	123.5447	0.097	20	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.7560	0.042	2	123.5447	0.097	20	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.3202	0.345	6	123.6087	0.238	10	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]S[5a])	124.3125	0.052	2	123.6087	0.238	10	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|N<3>,1|P<3>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|P<3>}	H(C[5a]C[5a]S[5a])	123.7705	0.039	2	123.6087	0.238	10	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H){1|Ru<9>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.0230	0.000	1	124.0230	0.000	1	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	124.4640	0.137	2	123.9783	0.717	3	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|I<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.0070	0.000	1	123.9783	0.717	3	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	125.4265	1.979	12	125.0736	3.478	22	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]S[5a])	124.5153	1.830	7	125.0736	3.478	22	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|H<1>}	H(C[5a]C[5a]S[5a])	124.9647	1.755	3	125.0736	3.478	22	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<3>}	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	124.1020	0.027	2	124.0163	0.022	3	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<4>}	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.8450	0.000	1	124.0163	0.022	3	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	125.8070	3.599	7	125.8070	12.956	7	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.6233	0.349	26	123.6233	0.122	26	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Re)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Re<6>,1|C<3>}	C[5a](C[5a]C[5a]Re)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.2380	0.000	1	123.2380	0.000	1	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Rh)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Rh<8>,1|C<3>}	C[5a](C[5a]C[5a]Rh)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.3525	0.081	2	123.3525	0.007	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<5>,1|C<3>}	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	122.9830	0.000	1	124.0692	1.790	6	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.5795	0.811	2	124.0692	1.790	6	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]S[5a])	124.7577	1.614	3	124.0692	1.790	6	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.9300	0.149	5	124.1688	0.501	8	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.9030	0.136	2	124.1688	0.501	8	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|H<1>}	H(C[5a]C[5a]S[5a])	125.8940	0.000	1	124.1688	0.501	8	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.8410	0.000	1	123.8740	0.002	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<4>,1|C<3>}	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.9070	0.000	1	123.8740	0.002	2	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	H(C[5a]C[5a]S[5a])	123.8910	0.000	1	123.8910	0.000	1	124.1730	2.245	1275	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H){1|O<1>}	H(C[5a]C[5a]S[5a])	124.4230	0.000	1	124.4230	0.000	1	124.4230	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(H){1|N<2>,1|S<1>}	C[5a](C[5a]S[5a]H)(N[5a]C[5a]N)(O){1|S<1>}	H(C[5a]C[5a]S[5a])	108.2920	0.000	1	108.2920	0.000	1	108.2920	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.4780	0.000	1	124.4753	6.063	10	124.4753	6.063	10	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.5861	2.585	9	124.4753	6.063	10	124.4753	6.063	10	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:1:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>,1|O<1>}	H(C[5a]C[5a]S[5a])	123.9050	0.000	1	123.9050	0.000	1	123.9050	0.000	1	124.8174	5.346	4391	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	123.5600	0.000	1	123.5600	0.000	1	123.3675	0.024	4	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(CN){2|C<3>}	H(C[5a]C[5a]N[5a])	123.3033	0.108	3	123.3033	0.012	3	123.3675	0.024	4	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|C<3>}	H(C[5a]C[5a]N[5a])	123.6550	0.287	3	123.7470	0.089	4	123.9548	0.120	8	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CN){1|S<4>}	H(C[5a]C[5a]N[5a])	124.0230	0.000	1	123.7470	0.089	4	123.9548	0.120	8	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CC){1|C<3>}	H(C[5a]C[5a]N[5a])	123.8450	0.000	1	124.1625	0.075	4	123.9548	0.120	8	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(CC){1|H<1>}	H(C[5a]C[5a]N[5a])	124.2683	0.213	3	124.1625	0.075	4	123.9548	0.120	8	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NO){1|C<4>}	H(C[5a]C[5a]N[5a])	123.9060	0.000	1	123.9060	0.000	1	124.1540	0.123	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NN){1|C<4>}	H(C[5a]C[5a]N[5a])	124.4020	0.000	1	124.4020	0.000	1	124.1540	0.123	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5180	0.000	1	125.5180	0.000	1	125.5180	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3270	0.000	1	125.3270	0.000	1	125.3270	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.2900	0.014	2	122.6317	0.616	4	122.4696	0.350	7	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	121.9735	0.337	2	122.6317	0.616	4	122.4696	0.350	7	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]N[5a]H)(S[5a]C[5a]){3|C<3>}	H(C[5a]C[5a]N[5a])	122.2533	0.054	3	122.2533	0.003	3	122.4696	0.350	7	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.1859	2.089	20	125.8803	3.522	31	125.8803	3.522	31	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	129.1220	0.000	1	125.8803	3.522	31	125.8803	3.522	31	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9448	0.419	10	125.8803	3.522	31	125.8803	3.522	31	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|O<1>,1|O<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3240	0.000	1	126.5924	8.338	19	126.5924	8.338	19	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.2060	0.000	1	126.5924	8.338	19	126.5924	8.338	19	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9190	0.177	2	126.5924	8.338	19	126.5924	8.338	19	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0591	3.092	15	126.5924	8.338	19	126.5924	8.338	19	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]N[5a])	121.9000	0.000	1	121.6045	0.365	13	121.6045	0.365	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	121.5799	0.624	12	121.6045	0.365	13	121.6045	0.365	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(NN){1|C<4>}	H(C[5a]C[5a]N[5a])	124.3800	0.000	1	124.3800	0.000	1	124.4840	0.022	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(NN){1|H<1>}	H(C[5a]C[5a]N[5a])	124.5880	0.000	1	124.5880	0.000	1	124.4840	0.022	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(SC[5a])	H(C[5a]C[5a]N[5a])	125.6070	0.037	2	125.6070	0.001	2	125.6070	0.001	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:P-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(PC[5a]C[6a])(S[5a]C[5a]){1|N<3>}	H(C[5a]C[5a]N[5a])	122.5810	0.233	2	122.5810	0.054	2	122.5810	0.054	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.2307	0.916	3	123.2307	0.840	3	123.2307	0.840	3	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]O[5a])(N[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(O[5a]C[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[5a]){2|C<3>}	H(C[5a]C[5a]N[5a])	129.1840	0.000	1	129.1840	0.000	1	129.1840	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(H)	C[5a](C[5a]O[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	128.5857	4.065	3	128.5857	16.522	3	128.5857	16.522	3	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5]N[5])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.9600	0.095	2	124.9600	0.009	2	124.9600	0.009	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]S[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	120.7195	0.028	2	120.7195	0.001	2	120.7195	0.001	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]S)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(SC[5a]){1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4035	0.060	2	123.4035	0.004	2	123.4035	0.004	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	125.9750	3.946	2	125.9750	15.568	2	125.0833	10.169	3	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SC[5a]){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.3000	0.000	1	123.3000	0.000	1	125.0833	10.169	3	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]Se)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(SeC){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1850	0.000	1	123.1850	0.000	1	123.1850	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC){1|H<1>}	H(C[5a]C[5a]S[5a])	123.9610	0.000	1	123.9610	0.000	1	124.5618	2.558	5	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC){1|H<1>}	H(C[5a]C[5a]S[5a])	125.1913	1.874	3	125.1913	3.511	3	124.5618	2.558	5	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(CN){1|C<3>}	H(C[5a]C[5a]S[5a])	123.2740	0.000	1	123.2740	0.000	1	124.5618	2.558	5	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(NC[6a]){1|H<1>}	H(C[5a]C[5a]S[5a])	123.8270	0.000	1	123.8270	0.000	1	123.8270	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]S[5a])	124.6377	0.652	4	124.6100	0.268	6	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]C[5a]S[5a])	124.3860	0.000	1	124.6100	0.268	6	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.7230	0.000	1	124.6100	0.268	6	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.5210	0.000	1	124.5210	0.000	1	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]S[5a])	125.1810	0.130	2	124.8164	0.304	5	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(N[5a]C[5a]){4|C<3>}	H(C[5a]C[5a]S[5a])	124.5733	0.614	3	124.8164	0.304	5	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.7820	0.000	1	124.7820	0.000	1	124.6958	0.226	13	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(OC){1|C<3>}	H(C[5a]C[5a]S[5a])	124.4190	0.472	5	124.4190	0.223	5	125.7540	6.177	14	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC){1|H<1>}	H(C[5a]C[5a]S[5a])	127.3857	4.689	3	127.3857	21.987	3	125.7540	6.177	14	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH){1|C<2>}	H(C[5a]C[5a]S[5a])	127.6260	0.000	1	127.6260	0.000	1	125.7540	6.177	14	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|C<4>}	H(C[5a]C[5a]S[5a])	124.5900	0.000	1	125.7356	3.760	5	125.7540	6.177	14	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(OC){1|H<1>}	H(C[5a]C[5a]S[5a])	126.0220	2.113	4	125.7356	3.760	5	125.7540	6.177	14	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a]){1|H<1>}	H(C[5a]C[5a]S[5a])	123.9260	0.000	1	123.9260	0.000	1	123.9226	0.041	5	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(SC){1|H<1>}	H(C[5a]C[5a]S[5a])	123.9218	0.235	4	123.9218	0.055	4	123.9226	0.041	5	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|O<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|O<1>,1|S<2>}	H(C[5a]C[5a]S[5a])	116.4250	0.000	1	116.4250	0.000	1	116.4250	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.5580	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	125.8623	2.859	4	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<4>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.5920	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.4820	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<2>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.2373	0.067	3	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	H(C[5a]C[5a]S[5a])	124.6154	0.361	18	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.4210	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.0960	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.5238	0.991	43	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|S<2>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.6170	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.7190	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|F<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	128.2500	0.000	1	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){3|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.4375	0.154	8	124.6309	1.071	84	124.6309	1.071	84	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|O<1>,2|C<3>}	C[5a](C[5a]S[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	120.7780	0.000	1	120.7780	0.000	1	120.7780	0.000	1	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|N<3>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.4640	0.000	1	124.4640	0.000	1	124.8402	0.072	4	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(N[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.9657	0.118	3	124.9657	0.014	3	124.8402	0.072	4	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,2|O<1>}	H(C[5a]C[5a]S[5a])	124.3680	0.000	1	122.6320	6.027	2	122.6320	6.027	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[6a]S[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]S[5a]H)(S[5a]C[5a]){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	120.8960	0.000	1	122.6320	6.027	2	122.6320	6.027	2	124.6712	4.288	240	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5,5a]N)(N[5a]N[5,5a])(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.2050	0.000	1	124.2050	0.000	1	124.2050	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2{2|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.5650	0.000	1	123.5650	0.000	1	123.5650	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]N[5a]H)(N[5a]N[5a]C){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]N[5a])	123.6615	1.568	2	123.6615	2.458	2	123.6615	2.458	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Cu)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Cu)(C[5a]N[5a]H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	131.4300	0.000	1	131.4300	0.000	1	131.4300	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]N)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(NOO){1|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4385	0.062	2	124.4385	0.004	2	124.4385	0.004	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	H(C[5a]C[5a]N[5a])	122.8925	0.240	2	122.8925	0.057	2	123.0910	0.033	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(COO){3|C<3>}	H(C[5a]C[5a]N[5a])	123.1850	0.100	3	123.1850	0.010	3	123.0910	0.033	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.1485	0.077	2	123.1485	0.006	2	123.0910	0.033	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	122.9460	0.127	2	122.9460	0.016	2	122.9460	0.016	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CNO){3|C<3>}	H(C[5a]C[5a]N[5a])	123.2155	0.204	2	123.2155	0.042	2	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.0325	0.009	2	123.9022	0.031	6	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(COO){3|C<3>}	H(C[5a]C[5a]N[5a])	123.8370	0.185	4	123.9022	0.031	6	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CCO){1|C<3>}	H(C[5a]C[5a]N[5a])	123.9490	0.000	1	123.9490	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	H(C[5a]C[5a]N[5a])	123.7590	0.000	1	123.7590	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	123.9080	0.000	1	123.9600	0.005	2	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[5a]O){1|C<4>}	H(C[5a]C[5a]N[5a])	124.0120	0.000	1	123.9600	0.005	2	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN[6]O){1|C<3>}	H(C[5a]C[5a]N[5a])	123.9460	0.000	1	123.9460	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	123.4440	0.000	1	124.0118	0.202	4	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	124.2010	0.298	3	124.0118	0.202	4	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	H(C[5a]C[5a]N[5a])	123.7360	0.000	1	123.7360	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNO){1|H<1>}	H(C[5a]C[5a]N[5a])	123.9530	0.008	2	123.9530	0.000	2	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	123.5002	0.308	4	123.4560	0.081	5	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|N<3>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|S<4>}	H(C[5a]C[5a]N[5a])	123.2790	0.000	1	123.4560	0.081	5	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(CNO){1|C<4>}	H(C[5a]C[5a]N[5a])	123.5290	0.000	1	123.5290	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|S<4>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]S)(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	124.3107	0.874	3	124.3107	0.763	3	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	H(C[5a]C[5a]N[5a])	123.3340	0.000	1	123.3340	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	123.8815	0.226	2	123.8815	0.051	2	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	H(C[5a]C[5a]N[5a])	125.4450	0.000	1	125.4450	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	123.8970	0.000	1	123.8970	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(CCO){2|C<3>}	H(C[5a]C[5a]N[5a])	123.6740	0.000	1	123.6740	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CC[6a]O)	H(C[5a]C[5a]N[5a])	123.5210	0.000	1	123.5210	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CNO)	H(C[5a]C[5a]N[5a])	123.5567	0.284	9	123.5567	0.081	9	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]N[5a])	123.6910	0.000	1	123.6910	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]N)(CCO)	H(C[5a]C[5a]N[5a])	123.0070	0.000	1	123.0070	0.000	1	123.7700	0.218	47	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<2>,1|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	128.4920	0.000	1	125.3290	4.458	4	124.6661	2.109	9	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){1|C<4>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	124.1420	0.000	1	125.3290	4.458	4	124.6661	2.109	9	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.3410	0.098	2	125.3290	4.458	4	124.6661	2.109	9	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,1|O<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.9170	0.000	1	124.1358	0.084	5	124.6661	2.109	9	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,2|C<4>,2|O<1>}	H(C[5a]C[5a]N[5a])	124.1905	0.304	4	124.1358	0.084	5	124.6661	2.109	9	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.1740	0.199	2	127.1140	5.241	6	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,1|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	128.5640	0.339	3	127.1140	5.241	6	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	128.6440	0.000	1	127.1140	5.241	6	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<4>,1|S<4>,2|N<2>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]S){1|C<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.9117	0.129	3	123.9117	0.017	3	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.5860	0.000	1	123.5860	0.000	1	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]C)(C[5a]N[5a]H){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6940	0.000	1	123.6940	0.000	1	125.6090	5.623	11	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.0740	0.000	1	123.9290	0.042	2	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]N[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]N[5a])	123.7840	0.000	1	123.9290	0.042	2	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.8190	0.000	1	123.8190	0.000	1	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.1220	0.144	3	123.1220	0.021	3	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.1750	0.000	1	124.1865	3.460	16	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.5758	0.179	9	124.1865	3.460	16	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]N[5a])	125.2712	2.836	6	124.1865	3.460	16	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.5800	0.000	1	127.5800	0.000	1	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	123.3920	0.000	1	123.3920	0.000	1	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	121.2200	0.000	1	121.2200	0.000	1	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]S[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	121.4623	0.363	3	121.4623	0.132	3	123.7359	3.461	28	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(NOO){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8405	0.081	2	124.8405	0.007	2	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	128.5450	0.000	1	128.5450	0.000	1	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|Cl<1>,1|C<3>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NHH){1|C<3>}	H(C[5a]C[5a]N[5a])	123.6230	0.000	1	123.6230	0.000	1	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	H(C[5a]C[5a]N[5a])	129.2170	0.749	3	129.2170	0.560	3	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NCS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	H(C[5a]C[5a]N[5a])	124.0970	0.000	1	124.0970	0.000	1	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	H(C[5a]C[5a]N[5a])	123.8630	0.000	1	123.8630	0.000	1	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.5995	3.949	2	126.5980	7.345	5	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	H(C[5a]C[5a]N[5a])	125.9303	2.285	3	126.5980	7.345	5	126.4607	6.413	14	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7720	0.000	1	124.7720	0.000	1	124.7720	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.3540	0.000	1	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.9190	0.000	1	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.2853	1.935	3	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.0940	0.000	1	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<1>,1|O<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.9570	0.000	1	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.3760	0.000	1	126.0695	3.581	8	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.5040	0.000	1	124.5040	0.000	1	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1168	0.387	5	125.1165	0.120	6	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1150	0.000	1	125.1165	0.120	6	125.5839	2.145	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>}	H(C[5a]C[5a]N[5a])	123.5160	0.000	1	123.5160	0.000	1	125.7633	5.845	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[5]H){1|H<1>}	H(C[5a]C[5a]N[5a])	130.9720	0.000	1	130.9720	0.000	1	125.7633	5.845	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>}	H(C[5a]C[5a]N[5a])	124.6690	0.000	1	124.6210	0.005	2	125.7633	5.845	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]N[5a])	124.5730	0.000	1	124.6210	0.005	2	125.7633	5.845	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]N[5a])	125.5377	0.249	3	125.5377	0.062	3	125.7633	5.845	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NHH){1|C<4>}	H(C[5a]C[5a]N[5a])	134.6090	0.000	1	134.6090	0.000	1	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<3>}	H(C[5a]C[5a]N[5a])	125.5669	1.850	9	125.9523	3.296	55	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|H<1>}	H(C[5a]C[5a]N[5a])	125.2660	0.000	1	125.9523	3.296	55	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|N<3>}	H(C[5a]C[5a]N[5a])	124.7430	0.000	1	125.9523	3.296	55	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|S<2>}	H(C[5a]C[5a]N[5a])	133.3220	0.000	1	125.9523	3.296	55	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(NOO){1|C<4>}	H(C[5a]C[5a]N[5a])	125.9057	1.487	43	125.9523	3.296	55	126.1069	4.574	56	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6065	0.056	4	123.6065	0.003	4	123.6065	0.003	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]C){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.3310	0.000	1	124.3310	0.000	1	125.1407	0.310	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]C){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.3026	0.437	5	125.3026	0.191	5	125.1407	0.310	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[6a]-3:N[5a,6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a,6]C[5a,6]2)(C[5a]N[5a]H){1|H<1>,1|N<2>,2|C<3>,2|N<3>}	H(C[5a]C[5a]N[5a])	123.4557	0.302	4	123.4557	0.091	4	123.4557	0.091	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]C[5a,5a])(H){4|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	123.7610	0.000	1	123.7610	0.000	1	123.4970	0.139	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]C[6a])(N[5a]N[5a,5a])(H){4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	123.2330	0.000	1	123.2330	0.000	1	123.4970	0.139	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C[6a])(N[5a]C[5a,6])(H){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.0123	0.191	3	124.0123	0.036	3	124.0123	0.036	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4110	0.426	2	123.4110	0.181	2	123.9107	1.724	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	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>}	H(C[5a]C[5a]N[5a])	123.8650	0.000	1	123.8650	0.000	1	123.9107	1.724	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	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>}	H(C[5a]C[5a]N[5a])	123.1830	0.792	2	123.1830	0.627	2	123.9107	1.724	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.4110	0.000	1	126.4110	0.000	1	123.9107	1.724	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.1670	0.000	1	123.4723	0.090	4	123.7700	0.511	5	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	123.8850	0.000	1	123.4723	0.090	4	123.7700	0.511	5	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	123.4185	0.008	2	123.4723	0.090	4	123.7700	0.511	5	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C[6a])(N[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9610	0.000	1	124.9610	0.000	1	123.7700	0.511	5	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<3>}	H(C[5a]C[5a]N[5a])	124.5880	0.000	1	126.1407	12.125	3	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|C<4>}	H(C[5a]C[5a]N[5a])	123.7050	0.000	1	126.1407	12.125	3	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]N[5a])	130.1290	0.000	1	126.1407	12.125	3	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<4>}	H(C[5a]C[5a]N[5a])	126.9520	1.957	3	126.4437	2.046	6	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]N[5a])	125.9353	0.715	3	126.4437	2.046	6	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]N[5a])	126.2683	0.271	3	126.2683	0.073	3	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){2|C<3>}	H(C[5a]C[5a]N[5a])	125.8665	0.936	2	125.8665	0.875	2	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>}	H(C[5a]C[5a]N[5a])	125.0360	0.000	1	125.0360	0.000	1	126.1772	2.675	15	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Cu<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	127.0370	0.000	1	127.0370	0.000	1	131.5655	41.015	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a])(H){1|Ni<6>,1|H<1>,2|N<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(C[5]N[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	136.0940	0.000	1	136.0940	0.000	1	131.5655	41.015	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.1630	0.000	1	124.1630	0.000	1	124.8477	0.224	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.1480	0.000	1	125.0760	0.023	3	124.8477	0.224	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0400	0.197	2	125.0760	0.023	3	124.8477	0.224	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(H){1|Co<5>,1|C<4>}	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(PC[5]2){1|C<4>}	H(C[5a]C[5a]N[5a])	126.5050	0.000	1	126.5050	0.000	1	125.8495	0.859	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H)	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a])(H){1|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]H)(PC[6a]2){1|Fe<10>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.1940	0.000	1	125.1940	0.000	1	125.8495	0.859	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	133.0990	0.000	1	133.0990	0.000	1	133.0990	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	122.8940	0.000	1	123.8585	1.861	2	123.9920	0.984	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.8230	0.000	1	123.8585	1.861	2	123.9920	0.984	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.2590	0.000	1	124.2590	0.000	1	123.9920	0.984	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){1|C<3>,1|O<2>}	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a]O[5a])	123.7290	0.000	1	123.7290	0.000	1	123.7290	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C[6a])(O[5a]C[5a,6])(H){4|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(C[6a]C[6a]2){1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]O[5a])	123.7440	0.000	1	123.7440	0.000	1	123.7440	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]C){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.3780	0.158	2	123.3780	0.025	2	123.4923	0.052	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CHN){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.7210	0.000	1	123.7210	0.000	1	123.4923	0.052	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]O[5a])	123.7910	0.113	2	123.6970	0.019	4	123.6970	0.019	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]O[5a])	123.5340	0.000	1	123.6970	0.019	4	123.6970	0.019	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]O[5a])	123.6720	0.000	1	123.6970	0.019	4	123.6970	0.019	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]O[5a])	131.4445	0.214	2	131.4445	0.046	2	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CC[6a]O){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.3050	0.000	1	124.3050	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(COO){3|C<3>}	H(C[5a]C[5a]O[5a])	124.4780	0.000	1	124.4780	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	H(C[5a]C[5a]O[5a])	124.2092	0.311	4	124.2092	0.096	4	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.5522	0.273	6	124.5522	0.075	6	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	H(C[5a]C[5a]O[5a])	125.0890	0.000	1	125.0890	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O){1|C<4>}	H(C[5a]C[5a]O[5a])	124.7370	0.000	1	124.7370	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	H(C[5a]C[5a]O[5a])	124.8810	0.882	2	124.8810	0.779	2	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.4573	0.074	3	124.4573	0.005	3	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]O[5a])	124.6245	0.032	2	125.1006	3.565	9	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]O[5a])	125.2366	2.158	7	125.1006	3.565	9	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CCO){2|C<3>}	H(C[5a]C[5a]O[5a])	124.5090	0.000	1	124.5090	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CNO){2|C<3>}	H(C[5a]C[5a]O[5a])	136.4670	0.000	1	136.4670	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(COO){2|C<3>}	H(C[5a]C[5a]O[5a])	124.7348	0.214	5	124.7348	0.046	5	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CC[6a]O)	H(C[5a]C[5a]O[5a])	124.4580	0.000	1	124.4580	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]O[5a])	131.4710	0.000	1	131.4710	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]O[5a]H)(CCC){2|C<3>}	H(C[5a]C[5a]O[5a])	124.1710	0.000	1	124.1710	0.000	1	125.4859	7.290	40	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]O[5a])	132.9917	0.148	3	132.6565	0.153	6	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	132.3213	0.156	3	132.6565	0.153	6	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|H<1>,1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]I)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	133.0385	1.969	2	133.0385	3.878	2	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H){1|Br<1>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]O[5a])	125.7234	2.935	5	127.6973	16.078	26	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H){1|I<1>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]O[5a])	132.9930	0.386	2	127.6973	16.078	26	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]O[5a])	126.5440	3.278	16	127.6973	16.078	26	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]O[5a]H){1|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]O[5a])	133.6073	1.498	3	127.6973	16.078	26	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H){1|Br<1>,1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]O[5a])	130.8440	0.000	1	126.4572	10.267	6	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]C[5a]2)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	125.5798	2.657	5	126.4572	10.267	6	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.5065	0.378	2	124.5065	0.143	2	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.6130	0.000	1	124.6130	0.000	1	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]2)(C[5a]O[5a]H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a]O[5a])	124.1820	0.041	2	124.1820	0.002	2	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){2|N<3>,3|C<3>}	H(C[5a]C[5a]O[5a])	124.3810	0.000	1	124.3810	0.000	1	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){1|N<2>,4|C<3>}	H(C[5a]C[5a]O[5a])	131.2330	0.000	1	132.1715	1.762	2	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]2)(O[5a]N[5a])(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[6a]N[5a])(C[5a]O[5a]H){2|N<2>,3|C<3>}	H(C[5a]C[5a]O[5a])	133.1100	0.000	1	132.1715	1.762	2	128.1584	16.364	48	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[6]C[6]2){2|C<4>,4|H<1>}	H(C[5a]C[5a]O[5a])	130.2430	0.000	1	130.2430	0.000	1	130.2430	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	124.1620	0.000	1	124.1620	0.000	1	124.1620	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	H(C[5a]C[5a]O[5a])	125.0300	0.000	1	125.1005	0.010	2	125.1005	0.010	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]N)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	H(C[5a]C[5a]O[5a])	125.1710	0.000	1	125.1005	0.010	2	125.1005	0.010	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]O[5a])	125.0420	0.000	1	125.0420	0.000	1	127.2344	14.617	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a]O[5a])	125.1050	0.642	3	127.5998	16.419	6	127.2344	14.617	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	125.0920	0.000	1	127.5998	16.419	6	127.2344	14.617	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	132.5960	2.527	2	127.5998	16.419	6	127.2344	14.617	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|O<2>}	H(C[5a]C[5a]O[5a])	124.8560	0.000	1	124.8560	0.000	1	124.8560	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]C[6a])(S[5a]C[5,5a])(H){2|C<3>,2|S<2>}	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.9040	0.000	1	124.9040	0.000	1	124.9040	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5,5,6]C[5])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,5,6]C[5])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	127.6090	0.000	1	127.6090	0.000	1	127.6090	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a,5a]C[5a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a,5a]C[5a])(C[5a]S[5a]H){1|H<1>,2|S<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.0460	2.187	6	124.0460	4.785	6	124.0460	4.785	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	122.9470	0.000	1	122.9470	0.000	1	122.9470	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6]C[6a])(S[5a]C[5a,6])(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]S[5a])	123.0700	0.000	1	123.0700	0.000	1	123.0700	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(CCC){1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.4740	0.000	1	122.4740	0.000	1	122.8147	0.052	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8850	0.000	1	122.8850	0.000	1	122.8147	0.052	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6,6]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2030	0.000	1	123.2030	0.000	1	122.8147	0.052	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CHN){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.7853	0.112	4	122.7853	0.013	4	122.8147	0.052	7	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]S[5a]H){1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a]S[5a])	124.8637	3.314	3	124.8637	10.985	3	124.4490	8.011	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(H){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S[5a])(C[5a]S[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.2050	0.000	1	123.2050	0.000	1	124.4490	8.011	4	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	122.8010	0.000	1	122.8010	0.000	1	122.8010	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]N)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(NOO){2|C<3>}	H(C[5a]C[5a]S[5a])	123.8340	0.000	1	123.8340	0.000	1	123.8340	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]2)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]2)(C[5a]S[5a]H){1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.3060	0.000	1	123.3060	0.000	1	123.3060	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H){1|H<1>,1|S<2>,5|C<3>}	H(C[5a]C[5a]S[5a])	122.2060	0.000	1	122.2060	0.000	1	122.2060	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a,5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C[5a])(S[5a]C[5a,5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H){1|H<1>,2|S<2>,4|C<3>}	H(C[5a]C[5a]S[5a])	126.4335	5.682	2	126.4335	32.281	2	126.4335	32.281	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCH){1|H<1>}	H(C[5a]C[5a]S[5a])	123.6170	0.174	2	123.6170	0.030	2	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CC[6a]O){1|C<3>}	H(C[5a]C[5a]S[5a])	126.3530	0.000	1	126.3530	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]S[5a])	123.7785	0.063	2	123.7785	0.004	2	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	H(C[5a]C[5a]S[5a])	123.7722	0.149	4	123.7722	0.022	4	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(C[5a]C[5a]S[5a])	124.1060	1.303	11	124.1060	1.698	11	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	H(C[5a]C[5a]S[5a])	124.1140	0.000	1	124.1140	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	H(C[5a]C[5a]S[5a])	123.9414	0.487	10	123.9414	0.237	10	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS){1|H<1>}	H(C[5a]C[5a]S[5a])	124.9400	0.238	2	124.9400	0.056	2	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O){1|H<1>}	H(C[5a]C[5a]S[5a])	123.6460	0.000	1	123.6460	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O){1|H<1>}	H(C[5a]C[5a]S[5a])	124.6280	0.000	1	124.6280	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C){1|H<1>}	H(C[5a]C[5a]S[5a])	122.2690	0.000	1	122.2690	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]S[5a])	124.9303	1.847	4	124.9303	3.412	4	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	H(C[5a]C[5a]S[5a])	130.3540	0.000	1	130.3540	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]S[5a])	123.5860	0.000	1	123.5860	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CTeC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CTeC){1|H<1>}	H(C[5a]C[5a]S[5a])	123.8700	0.000	1	123.8700	0.000	1	124.2530	1.961	43	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2){1|C<4>,4|H<1>}	H(C[5a]C[5a]S[5a])	124.1500	0.000	1	124.1500	0.000	1	124.1500	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2){3|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.5640	0.000	1	123.5640	0.000	1	126.3890	15.961	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]N[5]2){1|H<1>,2|C<4>,2|O<1>}	H(C[5a]C[5a]S[5a])	129.2140	0.000	1	129.2140	0.000	1	126.3890	15.961	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0250	0.007	2	123.7725	0.042	6	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|Cl<1>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7020	0.082	2	123.7725	0.042	6	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.5905	0.045	2	123.7725	0.042	6	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|B<3>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H){1|S<2>,2|B<3>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.8303	0.163	3	123.8798	0.044	19	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H){1|S<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.7265	0.056	2	123.8798	0.044	19	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H){1|Si<4>,1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.7570	0.089	2	123.8798	0.044	19	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,3|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H){1|Si<4>,1|H<1>,1|S<2>,4|C<3>}	H(C[5a]C[5a]S[5a])	124.0434	0.201	8	123.8798	0.044	19	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]2)2(C[5a]S[5a]H){1|H<1>,1|S<2>,5|C<3>}	H(C[5a]C[5a]S[5a])	123.7280	0.126	4	123.8798	0.044	19	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.4160	0.000	1	123.4160	0.000	1	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9202	0.319	5	123.9018	0.083	6	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8100	0.000	1	123.9018	0.083	6	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Si)(C[5a]C[5a]2)(C[5a]S[5a]H){1|Si<4>,1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.6128	0.284	4	123.6128	0.080	4	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.1090	0.000	1	124.1090	0.000	1	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]2)(S[5a]N[5a])(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(C[5a]S[5a]H){1|S<2>,3|C<3>}	H(C[5a]C[5a]S[5a])	125.3620	0.000	1	125.3620	0.000	1	123.8711	0.121	38	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.1420	0.000	1	123.8123	0.090	12	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9114	0.194	10	123.8123	0.090	12	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.4910	0.000	1	123.8123	0.090	12	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.2285	0.097	2	123.2285	0.009	2	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.9930	0.068	2	124.1420	3.628	4	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	126.9640	0.000	1	124.1420	3.628	4	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|C<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.6180	0.000	1	124.1420	3.628	4	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]N[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]N[6a]2){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.7140	0.199	2	123.7140	0.040	2	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]N[5a])(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	125.0190	0.505	2	125.0190	0.255	2	123.9199	0.760	22	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO){1|C<3>}	H(C[5a]C[5a]S[5a])	124.7780	0.000	1	124.7780	0.000	1	124.7780	0.000	1	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(N[5a]C[5a]2){1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.3040	0.000	1	124.3040	0.000	1	124.2960	0.000	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(N[5a]C[5a]2){1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.2880	0.000	1	124.2880	0.000	1	124.2960	0.000	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]S[5a])	123.7370	0.000	1	123.7370	0.000	1	123.9887	0.127	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.3040	0.000	1	124.3040	0.000	1	123.9887	0.127	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[6,6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6,6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.4310	0.000	1	123.4310	0.000	1	123.9887	0.127	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.9350	0.000	1	123.9350	0.000	1	123.9887	0.127	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|N<2>,1|O<2>,2|H<1>}	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]S[5a])	124.2625	0.087	2	124.2625	0.008	2	123.9887	0.127	6	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.3110	0.000	1	123.3110	0.000	1	123.7694	0.366	19	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]S[5a])	123.7240	0.000	1	123.7240	0.000	1	123.7694	0.366	19	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]C[6a])(C[5a]S[5a]H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.7358	0.090	6	123.7358	0.008	6	123.7694	0.366	19	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.8331	0.886	9	123.8331	0.785	9	123.7694	0.366	19	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.8350	0.066	2	123.8350	0.004	2	123.7694	0.366	19	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){1|N<2>,3|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|Br<1>,1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.0510	0.000	1	123.0510	0.000	1	122.8555	0.076	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(H){2|C<3>,2|N<2>}	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	122.6600	0.000	1	122.6600	0.000	1	122.8555	0.076	2	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.6070	0.167	2	124.6517	0.020	3	124.6517	0.020	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	124.7410	0.000	1	124.6517	0.020	3	124.6517	0.020	3	125.0244	6.246	536	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH){3|C<3>}	H(C[5a]C[5a]N[5a])	123.0770	0.000	1	123.0770	0.000	1	122.7627	0.060	4	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	H(C[5a]C[5a]N[5a])	122.6925	0.204	2	122.6925	0.042	2	122.7627	0.060	4	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	H(C[5a]C[5a]N[5a])	122.5890	0.000	1	122.5890	0.000	1	122.7627	0.060	4	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CC3){1|H<1>}	H(C[5a]C[5a]N[5a])	127.4280	0.000	1	127.4280	0.000	1	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	H(C[5a]C[5a]N[5a])	124.1275	0.368	4	124.1275	0.135	4	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(CC[5a]HH){1|H<1>}	H(C[5a]C[5a]N[5a])	128.8850	1.259	2	128.8850	1.584	2	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CF3){1|C<3>}	H(C[5a]C[5a]N[5a])	129.9210	0.000	1	129.9210	0.000	1	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	H(C[5a]C[5a]N[5a])	128.4285	0.880	2	127.5513	2.696	3	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	C[5a](C[5a]N[5a]H)2(CH3){1|Ru<6>}	H(C[5a]C[5a]N[5a])	125.7970	0.000	1	127.5513	2.696	3	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CCNN)	H(C[5a]C[5a]N[5a])	123.3080	0.000	1	123.3080	0.000	1	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(H){1|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]C)(CF3)	H(C[5a]C[5a]N[5a])	123.5000	0.000	1	123.5000	0.000	1	126.2378	6.287	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){2|H<1>,3|C<4>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H){1|O<2>,3|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	123.8480	0.000	1	123.8480	0.000	1	123.8480	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(H){2|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H){1|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	123.6524	0.158	7	123.6524	0.025	7	123.6524	0.025	7	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(SCOO){1|C<3>}	H(C[5a]C[5a]N[5a])	123.7620	0.000	1	123.7620	0.000	1	123.7620	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	H(C[5a]C[5a]N[5a])	124.4230	0.148	3	124.4230	0.022	3	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO){1|H<1>}	H(C[5a]C[5a]N[5a])	124.5330	0.000	1	124.5330	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH){1|H<1>}	H(C[5a]C[5a]N[5a])	124.8100	0.000	1	124.8100	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]N[5a])	124.9327	0.251	3	124.9327	0.063	3	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H){1|H<1>}	H(C[5a]C[5a]N[5a])	124.3600	0.000	1	124.3600	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3){1|H<1>}	H(C[5a]C[5a]N[5a])	124.4660	0.000	1	124.4660	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|H<1>,1|V<6>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH){1|H<1>}	H(C[5a]C[5a]N[5a])	127.3600	0.000	1	127.3600	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]N[5a])	125.2490	0.000	1	125.2490	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	H(C[5a]C[5a]N[5a])	124.7140	0.000	1	124.7140	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(C[5a]C[5a]N[5a])	125.4277	0.566	6	125.4277	0.321	6	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	H(C[5a]C[5a]N[5a])	125.3817	0.091	3	125.3817	0.008	3	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	H(C[5a]C[5a]N[5a])	125.4210	0.146	3	125.4210	0.021	3	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	H(C[5a]C[5a]N[5a])	125.0730	0.000	1	125.0730	0.000	1	125.1387	0.443	26	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.7270	0.000	1	123.7270	0.000	1	123.6415	0.015	2	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	H(C[5a]C[5a]N[5a])	123.5560	0.000	1	123.5560	0.000	1	123.6415	0.015	2	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	H(C[5a]C[5a]N[5a])	124.0890	0.000	1	124.0890	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS){3|C<3>}	H(C[5a]C[5a]N[5a])	124.3010	0.000	1	124.3010	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4610	0.000	1	124.4610	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN){1|H<1>}	H(C[5a]C[5a]N[5a])	127.5080	0.000	1	127.5080	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(H){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]N[5a])	124.3950	0.000	1	124.3950	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){2|C<3>}	H(C[5a]C[5a]N[5a])	125.2000	0.000	1	125.2000	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH){2|C<3>}	H(C[5a]C[5a]N[5a])	125.4670	0.000	1	125.4670	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH){2|C<3>}	H(C[5a]C[5a]N[5a])	125.5170	0.000	1	125.5170	0.000	1	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:N[5a]-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH){2|C<3>}	H(C[5a]C[5a]N[5a])	125.4453	0.172	3	125.4453	0.029	3	125.2067	0.897	11	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	129.9915	8.644	2	125.1600	14.791	10	125.1600	14.791	10	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,1|O<1>}	H(C[5a]C[5a]O[5a])	124.0680	0.000	1	125.1600	14.791	10	125.1600	14.791	10	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|O<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.9318	0.063	5	125.1600	14.791	10	125.1600	14.791	10	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.0020	0.000	1	125.1600	14.791	10	125.1600	14.791	10	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){2|C<4>,2|H<1>}	H(C[5a]C[5a]O[5a])	123.8880	0.000	1	125.1600	14.791	10	125.1600	14.791	10	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3){1|N<2>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.4680	0.000	1	123.4810	0.000	2	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3){1|N<3>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.4940	0.000	1	123.4810	0.000	2	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CB[5]2H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CB[5]2H){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5490	0.000	1	123.5490	0.000	1	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5280	0.000	1	123.5280	0.000	1	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|C<4>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.4740	0.000	1	123.5562	0.004	6	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5726	0.053	5	123.5562	0.004	6	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5680	0.000	1	123.5680	0.000	1	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CH3){1|C<4>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.4360	0.173	2	123.4360	0.030	2	123.5243	0.006	13	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]Si)(O[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(SiC3){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	122.8490	0.320	2	122.8490	0.102	2	122.8490	0.102	2	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	H(C[5a]C[5a]O[5a])	124.3415	0.069	2	124.3415	0.005	2	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]O[5a])	124.4820	0.000	1	124.4820	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[5]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[5]HH){1|H<1>}	H(C[5a]C[5a]O[5a])	124.4975	0.230	2	124.4975	0.053	2	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[6]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[6]HH){1|H<1>}	H(C[5a]C[5a]O[5a])	124.2097	0.141	3	124.2097	0.020	3	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]O[5a])	124.9240	0.883	3	124.4480	0.649	6	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|H<1>}	H(C[5a]C[5a]O[5a])	123.9720	0.403	3	124.4480	0.649	6	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]O[5a])	124.4840	0.000	1	124.4840	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(CH3)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(CH3){1|H<1>,2|C<3>}	H(C[5a]C[5a]O[5a])	123.5730	0.000	1	123.5730	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]O[5a])	128.4290	5.473	9	128.4290	29.955	9	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.3310	0.138	4	124.3310	0.019	4	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH){1|H<1>}	H(C[5a]C[5a]O[5a])	131.0210	0.000	1	131.0210	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	H(C[5a]C[5a]O[5a])	127.5075	0.948	2	127.5075	0.899	2	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.3757	0.053	3	124.3757	0.003	3	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH){1|H<1>}	H(C[5a]C[5a]O[5a])	124.2280	0.000	1	124.2280	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.4847	1.156	4	124.4847	1.337	4	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO){1|H<1>}	H(C[5a]C[5a]O[5a])	124.4960	0.000	1	124.4960	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO){1|C<4>}	H(C[5a]C[5a]O[5a])	124.2550	0.000	1	124.2550	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH){1|C<4>}	H(C[5a]C[5a]O[5a])	129.8010	0.000	1	129.8010	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN){2|C<3>}	H(C[5a]C[5a]O[5a])	124.9190	0.000	1	124.9190	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	H(C[5a]C[5a]O[5a])	124.1700	0.000	1	124.1700	0.000	1	125.5931	9.627	45	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(C[5]C[5]2C){1|O<1>,2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.1670	0.000	1	124.1670	0.000	1	124.3990	0.069	5	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[5]C[5]2H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.4570	0.265	4	124.4570	0.070	4	124.3990	0.069	5	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(SC[6a]OO){1|S<2>}	H(C[5a]C[5a]O[5a])	124.7570	0.000	1	124.7570	0.000	1	124.7570	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(CH3){3|S<2>}	H(C[5a]C[5a]S[5a])	122.9790	0.000	1	122.9790	0.000	1	122.9790	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(CH3){3|C<3>}	H(C[5a]C[5a]S[5a])	122.4840	0.000	1	122.4840	0.000	1	123.5199	4.619	7	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH){2|C<3>}	H(C[5a]C[5a]S[5a])	125.3415	4.242	2	125.3415	17.994	2	123.5199	4.619	7	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CH3){2|C<3>}	H(C[5a]C[5a]S[5a])	122.8680	0.323	4	122.8680	0.104	4	123.5199	4.619	7	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.7710	0.000	1	122.7710	0.000	1	122.7959	0.328	9	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.0870	0.000	1	123.0870	0.000	1	122.7959	0.328	9	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.5228	0.794	4	122.5228	0.631	4	122.7959	0.328	9	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6a]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	122.8570	0.000	1	122.8570	0.000	1	122.7959	0.328	9	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1785	0.223	2	123.1785	0.050	2	122.7959	0.328	9	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(C[6]C[6]2C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[6])(S[5a]C[5a,6a])(H){1|C<2>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(C[6]C[6]2C){2|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]S[5a])	122.7500	0.000	1	122.7500	0.000	1	122.7500	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<2>}	H(C[5a]C[5a]S[5a])	123.3290	0.000	1	123.5704	0.137	7	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]S[5a])	123.3680	0.000	1	123.5704	0.137	7	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|N<3>}	H(C[5a]C[5a]S[5a])	122.9800	0.000	1	123.5704	0.137	7	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]S[5a])	123.8290	0.188	4	123.5704	0.137	7	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCo2C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCo2C){1|H<1>}	H(C[5a]C[5a]S[5a])	123.4930	0.000	1	123.4930	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<2>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3){1|N<3>}	H(C[5a]C[5a]S[5a])	123.5730	0.000	1	123.2510	0.113	3	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3){1|N<3>}	H(C[5a]C[5a]S[5a])	123.0900	0.264	2	123.2510	0.113	3	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS){1|H<1>}	H(C[5a]C[5a]S[5a])	123.7940	0.042	2	123.7940	0.002	2	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.9572	0.277	10	123.9572	0.077	10	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3){1|H<1>}	H(C[5a]C[5a]S[5a])	123.6990	0.000	1	123.6990	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH){1|H<1>}	H(C[5a]C[5a]S[5a])	123.2735	0.203	2	123.2735	0.041	2	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]S[5a])	124.4621	2.510	7	124.3052	4.822	9	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]S[5a])	123.7560	0.079	2	124.3052	4.822	9	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN){1|H<1>}	H(C[5a]C[5a]S[5a])	124.1930	0.000	1	124.1930	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH){1|H<1>}	H(C[5a]C[5a]S[5a])	124.0490	0.000	1	124.0490	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H){1|C<3>}	H(C[5a]C[5a]S[5a])	123.5830	0.457	3	123.5830	0.209	3	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH){1|H<1>}	H(C[5a]C[5a]S[5a])	124.0250	0.000	1	124.0250	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]S[5a])	123.5324	0.200	9	123.5767	0.055	10	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|Sn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|Sn<4>}	H(C[5a]C[5a]S[5a])	123.9750	0.000	1	123.5767	0.055	10	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN){1|H<1>}	H(C[5a]C[5a]S[5a])	123.8630	0.000	1	123.8630	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH){1|H<1>}	H(C[5a]C[5a]S[5a])	124.0100	0.000	1	124.0100	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(H){1|C<3>,1|N<4>}	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]S[5a])	123.0950	0.000	1	123.0950	0.000	1	123.7804	0.890	54	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2C){1|C<4>,1|N<3>,5|H<1>}	H(C[5a]C[5a]S[5a])	123.7970	0.000	1	123.7970	0.000	1	123.7970	0.000	1	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H){1|H<1>,4|C<3>}	H(C[5a]C[5a]S[5a])	123.4550	0.000	1	123.6040	0.020	3	123.6040	0.020	3	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]S[5a])	123.6785	0.086	2	123.6040	0.020	3	123.6040	0.020	3	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(PC[6a]2Cr)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(PC[6a]2Cr){1|H<1>}	H(C[5a]C[5a]S[5a])	124.3150	0.000	1	124.3150	0.000	1	124.3730	0.009	3	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(PC[6a]2Cu)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(PC[6a]2Cu){1|H<1>}	H(C[5a]C[5a]S[5a])	124.4020	0.117	2	124.4020	0.014	2	124.3730	0.009	3	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]Si)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(SiC[5a]CC){1|H<1>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.2815	0.341	4	123.2815	0.116	4	123.2815	0.116	4	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH){1|N<2>,2|C<3>}	H(C[5a]C[5a]S[5a])	123.1675	0.107	2	123.1675	0.011	2	123.0940	0.012	6	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.0753	0.123	3	123.0753	0.015	3	123.0940	0.012	6	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:4:	3:	C[5a]-3:S[5a]-2:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]S[5a])	123.0030	0.000	1	123.0030	0.000	1	123.0940	0.012	6	124.4527	4.229	230	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:3:6:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5a]-3:S-6:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)2(SF5)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(H){2|H<1>}	C[5a](C[5a]N[5a]H)2(SF5){1|H<1>}	H(C[5a]C[5a]N[5a])	124.7300	0.124	3	124.7300	0.015	3	124.7300	0.015	3	124.7300	0.015	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(C[5]N[5]2H)(N[5a]N[5a]){1|C<3>,4|C<4>}	H(C[5a]C[5a]N[5a])	124.7330	0.000	1	124.7330	0.000	1	124.7330	0.000	1	124.5147	0.031	6	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:2:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:C[4]-4:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[5a]S[5a]H)(C[4]C[4]2H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]N[5a]C[4])(S[5a]C[5a])(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]S[5a]H)(C[4]C[4]2H)(N[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]S[5a])	124.4710	0.155	5	124.4710	0.024	5	124.4710	0.024	5	124.5147	0.031	6	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a,6a]C[5])(O[5a]C[5a,6a])(H){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]O[5a]H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a]O[5a])	123.7750	0.000	1	123.7750	0.000	1	123.7750	0.000	1	123.8461	3.919	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|Fe<10>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	122.9440	0.165	2	123.9628	5.795	5	123.8580	4.702	6	123.8461	3.919	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|Fe<10>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]2Fe)(C[5a]S[5a]H){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.6420	3.138	3	123.9628	5.795	5	123.8580	4.702	6	123.8461	3.919	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	3:4:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]S[5a]H){2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.3340	0.000	1	123.3340	0.000	1	123.8580	4.702	6	123.8461	3.919	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]B[5,5]S[5a])(N[5a]C[5a])(H){1|H<1>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]N[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	H(C[5a]C[5a]N[5a])	125.5630	0.000	1	125.5630	0.000	1	125.5630	0.000	1	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H)	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a])(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.5400	0.000	1	125.5400	0.000	1	125.5400	0.000	1	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:N[5a]-2:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H)	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(H){2|C<3>,2|O<2>}	C[5a](C[6]C[6,6a]C[6]O)(C[5a]N[5a]H)(S[5a]C[5a]){1|O<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	121.6000	0.000	1	121.6000	0.000	1	121.6000	0.000	1	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]O[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]O[5a])	C[5a](C[5a]N[5a]C[6])(O[5a]C[5a])(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6]H)(C[5a]O[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]O[5a])	139.5850	0.000	1	139.5850	0.000	1	139.5850	0.000	1	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:2:	3:	C[5a]-3:S[5a]-2:H-1:	B[5,5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]S[5a])	C[5a](C[5a]B[5,5]N[5a])(S[5a]C[5a])(H){1|N<3>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,3|C<4>}	H(C[5a]C[5a]S[5a])	124.0670	0.117	2	124.0670	0.014	2	124.0670	0.014	2	125.9404	39.199	7	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	H(C[5a]C[5a]N[5a])	123.2533	0.265	4	123.2533	0.070	4	123.2533	0.070	4	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(H){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2{2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	123.4072	0.211	5	123.4072	0.044	5	123.4072	0.044	5	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:N[5a]-2:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a])(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]C){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.1275	0.148	2	125.1275	0.022	2	125.1275	0.022	2	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a])(H)	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5,6]C[5a])(O[5a]C[5a])(H){1|C<4>,2|H<1>,2|O<2>}	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.5480	0.000	1	124.5480	0.000	1	124.5480	0.000	1	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	126.2453	3.213	3	126.2453	10.323	3	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,1|O<1>,4|C<4>}	H(C[5a]C[5a]O[5a])	124.4610	0.000	1	124.4866	2.897	20	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	123.9318	0.338	6	124.4866	2.897	20	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|H<1>,4|C<4>}	H(C[5a]C[5a]O[5a])	123.9790	0.247	2	124.4866	2.897	20	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	125.0703	2.653	8	124.4866	2.897	20	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){3|H<1>,4|C<4>}	H(C[5a]C[5a]O[5a])	124.3863	0.137	3	124.4866	2.897	20	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|C<3>}	H(C[5a]C[5a]O[5a])	123.9545	0.094	4	125.8805	9.615	10	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]O[5a])	131.6820	0.252	2	125.8805	9.615	10	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]O[5a])	125.1380	0.380	2	125.8805	9.615	10	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|O<2>,2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.6735	0.360	2	125.8805	9.615	10	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.6185	0.066	2	124.6185	0.004	2	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.5663	0.156	6	124.5514	0.022	7	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.4620	0.000	1	124.5514	0.022	7	124.9612	4.431	42	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.0850	0.000	1	124.0850	0.000	1	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	127.6700	0.000	1	127.6700	0.000	1	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]O[5a])	124.5946	0.540	25	124.6412	0.313	46	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]O[5a])	124.6966	0.591	21	124.6412	0.313	46	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.6128	0.273	17	124.6696	0.171	21	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]O[5a])	124.5110	0.098	3	124.6696	0.171	21	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|O<2>,3|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]O[5a])	126.1120	0.000	1	124.6696	0.171	21	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:O[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H)	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]O[5a])	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(H){1|C<4>,1|N<4>,3|H<1>}	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,4|H<1>}	H(C[5a]C[5a]O[5a])	123.5815	1.503	2	123.5815	2.258	2	124.6546	0.450	71	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	B[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H)	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]B[6])(S[5a]C[5a])(H){1|C<3>,2|H<1>,2|N<3>}	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a]S[5a])	124.1565	1.117	2	124.1565	1.247	2	124.1565	1.247	2	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[4]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H)	C[5a](C[4]C[4,6]C[4]O)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[4]C[4,6]C[4]O)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	124.0420	0.000	1	124.0420	0.000	1	124.0420	0.000	1	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[5a]C[5a]S[5a])	124.0240	0.000	1	124.0240	0.000	1	123.9770	0.004	2	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(H){1|C<3>,1|O<2>,3|H<1>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	123.9300	0.000	1	123.9300	0.000	1	123.9770	0.004	2	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[5,5,6]C[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){2|C<4>,3|H<1>}	C[5a](C[6]C[5,5,6]C[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]S[5a])	123.6130	0.000	1	123.6130	0.000	1	123.7813	0.087	3	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<4>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]S[5a])	124.1210	0.000	1	124.1210	0.000	1	123.7813	0.087	3	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:2:1:	4:3:3:	3:	C[5a]-3:S[5a]-2:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H)	C[5a](C[6]C[6a]C[6]N[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]S[5a])	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6a]C[6]N[6])(C[5a]C[5a]H)(C[5a]S[5a]H){4|C<3>,4|H<1>}	H(C[5a]C[5a]S[5a])	123.6100	0.000	1	123.6100	0.000	1	123.7813	0.087	3	124.6267	1.811	133	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Br)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	127.1535	0.407	2	127.1535	0.165	2	127.1535	0.165	2	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	127.3070	0.081	2	127.3070	0.006	2	127.3070	0.006	2	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Br)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|Si<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6600	0.000	1	124.6600	0.000	1	124.7629	0.252	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]Br)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|As<3>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2825	0.205	4	124.2825	0.042	4	124.7629	0.252	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]Br)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.9275	0.151	2	124.9275	0.023	2	124.7629	0.252	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){2|C<3>}	H(C[5a]C[5,5a]C[5a])	125.0771	0.553	7	125.0771	0.305	7	124.7629	0.252	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Br)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(Br){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	124.5110	0.020	2	124.5110	0.000	2	124.7629	0.252	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Si<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8630	0.208	3	124.2246	0.268	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.7670	0.061	2	124.2246	0.268	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|As<3>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0880	0.214	2	124.0880	0.046	2	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	123.9038	0.573	4	124.0354	0.333	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]S[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.5620	0.000	1	124.0354	0.333	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.4815	0.318	4	124.4490	0.081	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.3190	0.000	1	124.4490	0.081	5	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<2>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5670	1.037	2	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	124.0620	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.2760	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.4070	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	125.3910	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	124.1730	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	125.4597	0.807	23	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	121.1800	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.2610	0.037	2	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	123.3875	1.334	4	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	123.3150	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2237	0.824	14	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.5570	0.000	1	124.6655	1.328	53	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]H)(H){1|N<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ga<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	121.0875	0.218	2	121.0875	0.048	2	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]S[5a]H)(H){1|Ge<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|Ge<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	123.4788	0.389	4	123.4788	0.151	4	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5,5a]C[5a])	125.2630	0.078	2	125.2323	0.006	3	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5,5a]C[5a])	125.1710	0.000	1	125.2323	0.006	3	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5,5])(C[5a]S[5a]H)(H){2|O<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<5>}	H(C[5a]C[5,5a]C[5a])	124.5772	1.006	10	124.5772	1.012	10	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	124.6020	0.273	8	124.2125	0.113	35	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	124.1205	0.286	17	124.2125	0.113	35	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){1|W<6>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	124.0820	0.221	8	124.2125	0.113	35	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|P<3>}	H(C[5a]C[5,5a]C[5a])	123.9575	0.217	2	124.2125	0.113	35	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]H)(H){2|C<3>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(H){1|C<3>,1|S<4>}	H(C[5a]C[5,5a]C[5a])	125.1017	0.178	3	125.1017	0.032	3	124.4039	0.957	127	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]O[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	127.6270	0.151	2	127.6270	0.023	2	127.6270	0.023	2	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Br)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.3160	0.000	1	124.3160	0.000	1	125.2102	0.313	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|N<2>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.3530	0.000	1	125.7287	0.297	3	125.2102	0.313	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]Br)(H){3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	125.4165	0.100	2	125.7287	0.297	3	125.2102	0.313	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){2|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.4140	0.000	1	125.0780	0.055	5	125.2102	0.313	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Br)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(Br){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.9940	0.160	4	125.0780	0.055	5	125.2102	0.313	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.6830	0.000	1	125.6830	0.000	1	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.5280	0.124	2	124.5280	0.015	2	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.3510	0.000	1	124.2538	0.146	9	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.2416	0.406	8	124.2538	0.146	9	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.8050	0.190	12	124.8432	0.099	37	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.9952	0.257	6	124.8432	0.099	37	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.8193	0.386	19	124.8432	0.099	37	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|O<2>}	H(C[5a]C[5a,5a]C[5a])	125.3957	0.242	4	125.3957	0.059	4	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.0827	1.085	46	125.0827	1.177	46	124.9253	0.665	99	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]I)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(I){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.4360	0.656	2	124.4360	0.431	2	124.4360	0.431	2	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0660	0.000	1	126.0660	0.000	1	127.2233	0.597	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	127.5775	0.025	2	127.5775	0.001	2	127.2233	0.597	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	127.6720	0.000	1	127.6720	0.000	1	127.2233	0.597	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9990	0.000	1	126.9435	0.006	2	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.8880	0.000	1	126.9435	0.006	2	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.7900	0.000	1	126.9637	0.045	3	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	127.2010	0.000	1	126.9637	0.045	3	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9000	0.000	1	126.9637	0.045	3	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.2680	0.000	1	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.8220	0.097	6	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	127.2007	0.186	3	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.8950	0.055	5	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9105	0.179	2	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.7648	0.225	10	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1840	0.317	3	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5210	0.000	1	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){1|O<2>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9330	0.000	1	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.8030	0.000	1	126.7441	0.495	33	126.7719	0.436	38	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	124.3300	0.000	1	124.3300	0.000	1	124.4383	0.050	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	124.2725	0.231	2	124.2725	0.053	2	124.4383	0.050	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	H(C[5a]C[5a,6]C[5a])	124.7730	0.000	1	124.5850	0.033	3	124.4383	0.050	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Br)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Br){2|C<3>}	H(C[5a]C[5a,6]C[5a])	124.4910	0.117	2	124.5850	0.033	3	124.4383	0.050	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]Cl)(H){4|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<4>}	H(C[5a]C[5a,6]C[5a])	124.2870	0.137	2	124.2870	0.019	2	124.0923	4.576	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Cl)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){2|C<3>}	H(C[5a]C[5a,6]C[5a])	124.1975	0.325	2	124.1975	0.105	2	124.0923	4.576	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]Cl)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(Cl){1|C<3>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	123.9724	3.013	5	123.9724	9.078	5	124.0923	4.576	9	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:F-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]F)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	125.1150	0.078	2	125.1150	0.006	2	125.1360	0.003	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:F-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]F)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(F){2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.1570	0.047	2	125.1570	0.002	2	125.1360	0.003	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]B[5a,6]C[5a,6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|B<4>}	H(C[5a]C[5a,6]C[5a])	124.8820	0.000	1	124.8820	0.000	1	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.8485	0.128	2	123.3584	1.119	10	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<2>}	H(C[5a]C[5a,6]C[5a])	123.5990	0.000	1	123.3584	1.119	10	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|P<4>}	H(C[5a]C[5a,6]C[5a])	123.9560	0.054	2	123.3584	1.119	10	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	122.8752	1.381	5	123.3584	1.119	10	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]B[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	122.7710	0.139	2	122.7710	0.019	2	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.9360	0.000	1	123.9360	0.000	1	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	124.2240	0.000	1	124.0655	0.050	2	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.9070	0.000	1	124.0655	0.050	2	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6])(C[5a]S[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.8360	0.008	2	123.8360	0.000	2	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	123.5465	0.076	2	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.7945	0.377	2	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.7310	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.8558	0.522	5	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.8707	0.287	11	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.7430	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|S<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	123.3840	0.201	4	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	122.2900	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.7330	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.9880	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<2>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	121.0590	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.5335	0.073	2	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.9080	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	124.0900	0.000	1	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	123.5495	0.078	2	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.6840	0.007	2	123.7408	0.812	38	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]S[5a]H)(H){3|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<4>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	124.1630	0.098	2	124.1630	0.010	2	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	124.5390	0.000	1	123.9477	0.163	7	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|N<3>,1|S<2>}	H(C[5a]C[5a,6]C[5a])	123.8492	0.337	6	123.9477	0.163	7	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	H(C[5a]C[5a,6]C[5a])	124.0100	0.000	1	124.2943	0.065	3	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]O[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|O<2>}	H(C[5a]C[5a,6]C[5a])	124.4365	0.094	2	124.2943	0.065	3	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]S[6])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>,2|O<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(H){1|C<3>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	124.7360	0.534	8	124.7360	0.285	8	123.8504	0.757	76	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	H(C[5a]C[5a,6]C[5a])	124.1920	0.000	1	124.4715	4.824	4	124.4715	4.824	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]I)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(I){2|C<3>}	H(C[5a]C[5a,6]C[5a])	124.5647	2.680	3	124.4715	4.824	4	124.4715	4.824	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.9760	0.000	1	126.9760	0.000	1	127.5993	0.228	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.3780	0.000	1	127.3780	0.000	1	127.5993	0.228	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	128.1220	0.031	2	127.8105	0.175	4	127.5993	0.228	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.4990	0.371	2	127.8105	0.175	4	127.5993	0.228	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(Br)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(Br){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3260	0.000	1	126.3260	0.000	1	126.3260	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8880	0.094	3	126.8880	0.009	3	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0335	0.148	2	126.9557	0.029	3	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8000	0.000	1	126.9557	0.029	3	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9490	0.000	1	126.5157	0.724	23	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.2435	0.963	4	126.5157	0.724	23	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3702	1.514	4	126.5157	0.724	23	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5722	0.296	4	126.5157	0.724	23	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6167	0.768	10	126.5157	0.724	23	126.5997	0.600	29	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]N[5a,6a])(O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]O[5a]O)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]N[5a,6a])(O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7130	0.000	1	125.7130	0.000	1	125.7130	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Br)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0957	0.222	3	124.0957	0.049	3	124.0510	0.047	5	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Br)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(Br){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.9840	0.270	2	123.9840	0.073	2	124.0510	0.047	5	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8160	0.392	4	123.7230	1.477	48	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.5687	1.371	8	123.7230	1.477	48	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5247	1.179	36	123.7230	1.477	48	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]B[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3317	0.200	9	123.3317	0.040	9	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6145	0.263	10	123.6843	0.083	12	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0335	0.004	2	123.6843	0.083	12	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	122.8260	0.000	1	123.8017	0.380	15	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7257	0.598	7	123.8017	0.380	15	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0170	0.556	7	123.8017	0.380	15	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8000	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6475	0.225	17	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1380	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.6983	0.781	19	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0060	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.1020	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7370	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.2570	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6690	0.000	1	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5440	0.311	8	123.6928	0.382	51	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.2710	0.000	1	123.9845	0.082	4	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|N<2>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	123.6300	0.000	1	123.9845	0.082	4	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.0185	0.187	2	123.9845	0.082	4	123.6993	0.703	139	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]S[5a]I)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(I){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	124.6250	0.000	1	124.6250	0.000	1	124.6250	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){2|C<3>}	H(C[5a]C[5a]2)	127.7230	0.903	3	127.7230	0.816	3	127.8565	0.615	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.2570	0.000	1	128.2570	0.000	1	127.8565	0.615	4	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.2373	0.050	3	127.1209	0.114	18	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0732	0.535	5	127.1209	0.114	18	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Mn<5>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.7505	0.226	2	127.1209	0.114	18	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	127.1996	0.229	8	127.1209	0.114	18	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(H){1|C<3>}	H(C[5a]C[5a]2)	127.9800	0.000	1	127.9800	0.000	1	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Co<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Co<6>,1|C<4>}	H(C[5a]C[5a]2)	128.1640	0.074	2	127.8050	0.389	3	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.0870	0.000	1	127.8050	0.389	3	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.0880	0.000	1	127.0880	0.000	1	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]2)	128.1303	0.211	3	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	127.5690	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	127.6000	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5740	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|C<4>}	H(C[5a]C[5a]2)	127.3370	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	127.9230	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Mn<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Mn<6>,1|C<3>}	H(C[5a]C[5a]2)	128.1990	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<6>,1|C<3>}	H(C[5a]C[5a]2)	128.1990	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<7>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Os<7>,1|C<3>}	H(C[5a]C[5a]2)	128.4022	0.229	4	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	128.2290	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	128.2043	0.314	4	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]2)	128.0850	0.000	1	128.0766	0.126	20	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|I<1>}	H(C[5a]C[5a]2)	127.7484	0.193	8	127.7484	0.037	8	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	127.4070	0.000	1	127.5036	0.101	5	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.4480	0.000	1	127.5036	0.101	5	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|Cu<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Cu<4>,1|N<2>}	H(C[5a]C[5a]2)	127.7930	0.000	1	127.5036	0.101	5	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	127.4350	0.546	2	127.5036	0.101	5	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<3>}	H(C[5a]C[5a]2)	127.3205	0.043	2	127.3447	0.015	6	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	127.3568	0.154	4	127.3447	0.015	6	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	127.7970	0.769	3	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5266	1.397	51	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.4403	1.185	169	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3636	0.899	236	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){2|H<1>}	H(C[5a]C[5a]2)	127.8706	0.989	10	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ir<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ir<6>,1|H<1>}	H(C[5a]C[5a]2)	127.2320	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.6445	0.398	2	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ni<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ni<6>,1|H<1>}	H(C[5a]C[5a]2)	127.6620	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	127.2157	0.210	3	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|P<5>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|P<5>}	H(C[5a]C[5a]2)	127.1860	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Pt<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5170	0.458	4	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Pt<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pt<6>,1|H<1>}	H(C[5a]C[5a]2)	128.7110	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ru<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ru<6>,1|H<1>}	H(C[5a]C[5a]2)	128.6303	0.432	3	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	127.3120	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ti<10>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Ti<10>,1|H<1>}	H(C[5a]C[5a]2)	128.0650	0.000	1	127.4338	1.123	487	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Pd)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.9560	0.000	1	126.9560	0.000	1	127.4527	1.026	550	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){2|C<3>}	H(C[5a]C[5a]2)	126.7670	0.000	1	126.7670	0.000	1	126.9452	0.509	18	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5310	0.257	2	126.9556	0.539	17	126.9452	0.509	18	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8133	0.908	9	126.9556	0.539	17	126.9452	0.509	18	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Br){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9773	0.470	6	126.9556	0.539	17	126.9452	0.509	18	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1220	0.000	1	127.2303	0.009	3	127.2303	0.009	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(Cl){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.2845	0.008	2	127.2303	0.009	3	127.2303	0.009	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.4460	0.000	1	126.8905	0.617	2	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3350	0.000	1	126.8905	0.617	2	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5760	0.270	2	126.4155	1.227	11	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7890	0.000	1	126.4155	1.227	11	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3232	1.544	6	126.4155	1.227	11	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	126.3450	0.148	2	126.4155	1.227	11	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	127.7730	0.000	1	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.5120	0.000	1	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	126.8800	0.511	22	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0083	2.022	6	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<4>}	H(C[5a]C[5a]2)	128.2220	0.000	1	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4994	0.821	23	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3018	2.431	25	126.5437	2.470	79	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2130	0.000	1	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.6570	0.000	1	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2093	0.351	6	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0880	0.000	1	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.4305	2.565	2	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8070	0.110	2	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1162	1.285	12	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5470	0.000	1	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.7622	2.020	20	126.0625	2.511	46	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6330	0.000	1	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7252	0.830	6	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9735	0.807	2	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4681	1.065	67	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2190	0.000	1	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8100	0.000	1	126.4785	1.054	78	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	126.4385	0.100	2	126.4385	0.010	2	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|As<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|As<3>,1|H<1>}	H(C[5a]C[5a]2)	125.2050	2.648	3	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	125.4830	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6104	0.888	477	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5210	0.840	219	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Fe<8>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Fe<8>,1|H<1>}	H(C[5a]C[5a]2)	127.0110	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){2|H<1>}	H(C[5a]C[5a]2)	126.4195	1.560	10	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ir<7>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ir<7>,1|H<1>}	H(C[5a]C[5a]2)	125.7570	6.815	2	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.1890	0.451	2	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Nb<7>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Nb<7>,1|H<1>}	H(C[5a]C[5a]2)	126.6180	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ni<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ni<4>,1|H<1>}	H(C[5a]C[5a]2)	127.2170	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	126.3959	0.721	8	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.7266	0.986	45	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Pd<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pd<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8960	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Se<2>,1|H<1>}	H(C[5a]C[5a]2)	126.0450	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Se<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8180	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Sn<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Sn<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5040	0.000	1	126.5781	0.867	774	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.7450	0.000	1	126.7450	0.000	1	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ni)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ni)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Ni<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8680	0.105	2	125.8680	0.011	2	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pd)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pd)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.9470	0.000	1	126.9470	0.000	1	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(H){1|Pt<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0390	0.000	1	126.0390	0.000	1	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H){1|N<2>}	H(C[5a]C[5a]2)	128.1690	0.000	1	128.1690	0.000	1	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(H){1|O<2>}	H(C[5a]C[5a]2)	120.0940	0.517	3	120.0940	0.268	3	126.5232	1.211	1001	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1332	0.091	5	127.1082	0.010	6	127.1082	0.010	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(I){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9830	0.000	1	127.1082	0.010	6	127.1082	0.010	6	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	124.1670	0.000	1	124.1670	0.000	1	124.6260	0.163	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.8555	0.095	2	124.8555	0.009	2	124.6260	0.163	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	124.9515	0.112	2	124.9515	0.013	2	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H){1|Br<1>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<4>}	H(C[5a]C[5a]2)	123.7830	0.062	2	123.7830	0.004	2	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	124.3505	0.064	2	124.3505	0.004	2	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	123.7300	0.000	1	124.0620	0.220	2	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Se<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Se<3>,1|C<3>}	H(C[5a]C[5a]2)	124.3940	0.000	1	124.0620	0.220	2	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	123.8074	0.208	5	123.8074	0.043	5	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]Br)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Pd<4>,1|C<4>}	H(C[5a]C[5a]2)	123.9020	0.000	1	123.9020	0.000	1	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	H(C[5a]C[5a]2)	128.0830	0.000	1	128.0830	0.000	1	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	123.7065	0.039	2	123.5111	0.213	17	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.3938	0.443	13	123.5111	0.213	17	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){2|C<3>}	H(C[5a]C[5a]2)	123.8060	0.000	1	123.5111	0.213	17	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Sn<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|Sn<4>,1|C<2>}	H(C[5a]C[5a]2)	124.3490	0.000	1	123.5111	0.213	17	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	124.0310	0.000	1	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.2693	0.420	66	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.2287	0.268	15	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	124.1930	0.578	3	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	123.9947	0.154	3	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	124.1143	0.374	3	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	124.1840	0.235	4	124.2408	0.149	95	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Br){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	124.8920	0.000	1	124.8920	0.000	1	124.1623	0.345	128	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.7720	0.181	4	123.8128	0.033	5	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H){1|Cl<1>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	123.9760	0.000	1	123.8128	0.033	5	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	123.6705	0.005	2	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.4950	0.000	1	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	124.4540	0.000	1	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	123.8215	0.062	4	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.1400	0.041	2	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){2|C<3>}	H(C[5a]C[5a]2)	123.8539	0.094	13	123.8677	0.038	23	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	123.5815	0.239	11	123.5815	0.057	11	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.3315	0.572	23	124.2859	0.262	32	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.2527	0.190	8	124.2859	0.262	32	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(Cl){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.5030	0.000	1	124.2859	0.262	32	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	124.4000	0.000	1	124.5637	0.557	3	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(Cl){1|C<4>,1|O<1>}	H(C[5a]C[5a]2)	124.6455	1.036	2	124.5637	0.557	3	124.0305	0.230	74	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H){1|Si<4>,1|N<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<4>,1|B<4>}	H(C[5a]C[5a]2)	123.0780	0.000	1	123.0780	0.000	1	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	123.3547	0.099	4	123.6572	0.105	11	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.7920	0.354	2	123.6572	0.105	11	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.8452	0.280	5	123.6572	0.105	11	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Au)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Au)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Au<4>,1|C<3>}	H(C[5a]C[5a]2)	123.3950	0.000	1	123.3950	0.000	1	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	122.7005	0.129	2	122.7005	0.017	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	122.7035	0.771	2	122.7035	0.595	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	124.3456	0.481	30	124.3431	0.224	31	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Br<1>,1|P<4>}	H(C[5a]C[5a]2)	124.2660	0.000	1	124.3431	0.224	31	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]2)	123.3915	0.036	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<2>}	H(C[5a]C[5a]2)	123.5523	1.974	3	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	123.8828	0.416	11	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.1988	0.469	51	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	123.6158	0.753	11	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	H(C[5a]C[5a]2)	123.0579	0.552	12	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<4>}	H(C[5a]C[5a]2)	123.6105	0.387	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	123.0273	1.152	3	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2815	0.809	38	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4934	0.357	10	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|I<1>}	H(C[5a]C[5a]2)	123.0755	0.104	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|N<2>}	H(C[5a]C[5a]2)	123.8070	0.054	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	123.4521	0.249	7	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	123.7090	0.000	1	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Pd<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	124.0640	0.245	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.1885	0.091	2	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Se<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	H(C[5a]C[5a]2)	126.0330	0.000	1	123.3617	0.467	160	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.6080	0.000	1	123.6535	0.004	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6990	0.000	1	123.6535	0.004	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.7895	0.442	2	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.0820	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.0140	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	123.8395	0.439	2	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.4100	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	124.3930	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4360	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2550	0.000	1	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<4>}	H(C[5a]C[5a]2)	123.7895	0.046	2	123.7856	0.132	12	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<4>}	H(C[5a]C[5a]2)	123.6665	0.021	2	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.3250	0.000	1	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1105	0.482	2	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4780	0.000	1	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.4465	0.114	2	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.1115	1.524	2	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1200	0.000	1	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4473	0.250	3	123.6382	0.424	14	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	123.2680	0.315	2	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6970	0.035	2	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	124.2868	0.586	9	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.0602	0.362	4	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3075	0.244	2	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.3945	0.083	2	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<3>}	H(C[5a]C[5a]2)	123.3910	0.160	2	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]2)	123.3234	0.270	26	123.4969	0.263	49	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	124.1573	0.056	4	124.1573	0.003	4	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ge<4>,1|C<3>}	H(C[5a]C[5a]2)	124.2380	1.904	2	124.2380	3.623	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|As<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|As<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5180	0.007	2	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2720	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4982	0.438	5	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	121.9640	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2284	1.001	677	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	122.8118	1.084	154	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Fe<7>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Fe<7>,1|H<1>}	H(C[5a]C[5a]2)	123.2740	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|I<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|I<2>}	H(C[5a]C[5a]2)	122.2080	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	122.5030	1.078	6	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	117.5580	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	122.6240	1.006	2	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	123.3333	0.954	16	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.9445	0.407	4	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	123.4345	0.279	2	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Se<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|H<1>}	H(C[5a]C[5a]2)	122.5015	0.947	2	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Si<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Si<3>,1|H<1>}	H(C[5a]C[5a]2)	123.9140	0.000	1	123.1423	1.075	876	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	123.4020	0.355	19	123.3825	0.119	21	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ir)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ir<8>,1|C<3>}	H(C[5a]C[5a]2)	123.1975	0.149	2	123.3825	0.119	21	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	124.1047	0.336	6	123.9907	0.084	10	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	123.8205	0.030	2	123.9907	0.084	10	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|N<3>,1|P<3>}	H(C[5a]C[5a]2)	123.8190	0.007	2	123.9907	0.084	10	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H){1|Ru<9>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	H(C[5a]C[5a]2)	124.9150	0.000	1	124.9150	0.000	1	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.9735	0.310	2	124.1113	0.105	3	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|I<1>,1|N<3>}	H(C[5a]C[5a]2)	124.3870	0.000	1	124.1113	0.105	3	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	123.5729	1.121	12	124.0185	1.136	22	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<2>}	H(C[5a]C[5a]2)	124.5541	0.675	7	124.0185	1.136	22	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	124.5513	1.012	3	124.0185	1.136	22	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<3>}	H(C[5a]C[5a]2)	122.8830	0.025	2	123.1340	0.189	3	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|P<4>}	H(C[5a]C[5a]2)	123.6360	0.000	1	123.1340	0.189	3	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pd)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	121.7021	2.605	7	121.7021	6.785	7	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	123.2112	0.494	26	123.2112	0.244	26	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Re)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Re)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]2)	123.7120	0.000	1	123.7120	0.000	1	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Rh)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Rh)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Rh<8>,1|C<3>}	H(C[5a]C[5a]2)	123.2530	0.307	2	123.2530	0.094	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<5>,1|C<3>}	H(C[5a]C[5a]2)	124.3100	0.000	1	122.5312	1.622	6	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]2)	122.2360	0.550	2	122.5312	1.622	6	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ru)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Ru<9>,1|N<3>}	H(C[5a]C[5a]2)	122.1350	1.414	3	122.5312	1.622	6	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.5078	0.197	5	123.5974	0.042	8	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	123.7445	0.172	2	123.5974	0.042	8	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.7510	0.000	1	123.5974	0.042	8	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<2>,1|C<3>}	H(C[5a]C[5a]2)	123.5470	0.000	1	123.8305	0.161	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|Se<4>,1|C<3>}	H(C[5a]C[5a]2)	124.1140	0.000	1	123.8305	0.161	2	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(H){1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	122.9430	0.000	1	122.9430	0.000	1	123.2570	0.971	1280	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.0388	1.019	9	124.0262	0.732	13	124.0959	0.625	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.9980	0.397	4	124.0262	0.732	13	124.0959	0.625	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|I<1>}	H(C[5a]C[5a]2)	124.4770	0.000	1	124.4770	0.000	1	124.0959	0.625	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(I){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	124.3585	0.503	2	124.3585	0.253	2	124.0959	0.625	16	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(Cl){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.3910	0.000	1	127.3910	0.000	1	127.3910	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.7176	2.233	16	127.7657	4.996	20	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	131.8090	0.000	1	127.7657	4.996	20	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.8195	0.177	2	127.7657	4.996	20	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]2)(H){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]N[5a])	126.3840	0.000	1	127.7657	4.996	20	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.2950	0.021	2	129.2609	12.008	11	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]B)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	129.9200	3.510	9	129.2609	12.008	11	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Br<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Br<1>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.8260	0.025	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.8137	0.393	13	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<2>}	H(C[5a]C[5a]N[5a])	130.5230	0.000	1	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	127.0789	1.274	124	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]N[5a])	130.0635	1.879	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	127.6811	1.848	8	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<4>}	H(C[5a]C[5a]N[5a])	126.8928	0.606	33	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.5510	1.472	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.3917	1.262	25	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.5395	2.191	201	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|I<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|I<1>}	H(C[5a]C[5a]N[5a])	128.6810	2.715	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<8>,1|C<3>}	H(C[5a]C[5a]N[5a])	127.0940	0.000	1	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	127.2315	0.326	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	127.3984	2.124	8	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	H(C[5a]C[5a]N[5a])	126.9607	0.266	3	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<3>}	H(C[5a]C[5a]N[5a])	126.9610	0.044	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]N[5a])	127.7338	1.489	12	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Pt<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	127.2370	0.000	1	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Ru<5>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<5>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.7270	0.000	1	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a]N[5a])	132.8925	2.296	2	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	126.7312	0.405	12	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<1>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1570	0.000	1	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|Se<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.4203	0.487	3	127.3353	3.157	461	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0303	1.056	87	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	128.2575	2.130	15	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|H<1>}	H(C[5a]C[5a]N[5a])	126.1057	2.249	29	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	127.9093	2.226	3	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	128.6148	2.222	5	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	126.9981	0.939	8	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<2>}	H(C[5a]C[5a]N[5a])	124.7370	0.000	1	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|S<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<3>}	H(C[5a]C[5a]N[5a])	134.5060	0.000	1	127.0778	3.108	149	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	127.7740	0.000	1	127.4840	0.063	3	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]O)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	127.3390	0.021	2	127.4840	0.063	3	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<3>}	H(C[5a]C[5a]N[5a])	126.7145	0.139	2	126.5778	0.179	9	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|P<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.9920	0.000	1	126.5778	0.179	9	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]P)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|P<4>}	H(C[5a]C[5a]N[5a])	126.6298	0.451	6	126.5778	0.179	9	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|S<4>}	H(C[5a]C[5a]N[5a])	127.5600	0.000	1	127.4285	0.031	4	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	127.3847	0.186	3	127.4285	0.031	4	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]2)(H){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	H(C[5a]C[5a]N[5a])	128.4920	0.042	2	128.4920	0.002	2	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|B<4>}	H(C[5a]C[5a]N[5a])	126.6960	0.000	1	126.6960	0.000	1	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	127.6020	0.000	1	127.6885	0.015	2	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<4>}	H(C[5a]C[5a]N[5a])	127.7750	0.000	1	127.6885	0.015	2	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<2>}	H(C[5a]C[5a]N[5a])	130.5677	4.405	3	129.8092	15.235	4	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|N<3>}	H(C[5a]C[5a]N[5a])	127.5340	0.000	1	129.8092	15.235	4	127.3318	3.402	666	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.4720	0.000	1	127.4680	0.053	3	127.4680	0.053	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]I)(N[5a]C[5a]C)(H){1|S<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(I){1|C<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	127.4660	0.325	2	127.4680	0.053	3	127.4680	0.053	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]S[5a]H)(N[5a]C[5a]C)(H){1|O<1>}	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(H){1|C<4>,1|O<1>}	H(C[5a]C[5a]N[5a])	122.7230	0.000	1	122.7230	0.000	1	122.7230	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){1|C<3>,1|P<4>}	H(C[5a]N[5,5a]C[5a])	127.6470	0.000	1	127.6470	0.000	1	127.6220	0.001	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a])(H){2|C<3>}	H(C[5a]N[5,5a]C[5a])	127.6095	0.025	2	127.6095	0.001	2	127.6220	0.001	3	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(H){1|C<3>,1|N<3>}	H(C[5a]N[5a,5a]C[5a])	127.6150	0.000	1	127.6150	0.000	1	127.6150	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	124.0280	0.000	1	126.0930	12.510	10	126.0930	12.510	10	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	126.3224	3.672	9	126.0930	12.510	10	126.0930	12.510	10	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(C[5a]N[5a,6]C[5a])	128.9936	2.434	10	128.9936	5.925	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){3|N<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|N<3>}	H(C[5a]N[5a,6]C[5a])	127.3790	0.000	1	127.3790	0.000	1	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<4>,1|N<3>}	H(C[5a]N[5a,6]C[5a])	127.2360	0.008	2	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	132.6270	0.000	1	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,2|F<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	127.8160	0.031	2	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	127.0620	0.000	1	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|O<1>,2|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	127.3390	0.000	1	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|F<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	127.6245	0.069	2	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	127.3970	0.000	1	127.9778	2.734	10	128.4330	4.213	21	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<3>}	H(C[5a]N[5a,6a]C[5a])	127.5920	0.060	10	127.5920	0.004	10	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.4410	0.000	1	127.4410	0.000	1	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	127.5010	0.113	2	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.5132	0.116	4	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.7340	0.000	1	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	130.9920	0.000	1	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.3985	0.145	2	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.3867	0.514	7	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.2150	0.000	1	127.6389	0.809	18	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	127.6110	0.000	1	127.6110	0.000	1	127.6157	0.477	30	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	123.6500	0.000	1	123.6500	0.000	1	123.6500	0.000	1	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[3,5]C[5a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.1760	0.000	1	127.1760	0.000	1	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[3])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.2310	0.000	1	127.2310	0.000	1	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0850	0.000	1	127.0440	0.050	6	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0400	0.000	1	127.0440	0.050	6	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0348	0.287	4	127.0440	0.050	6	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6770	0.000	1	126.9504	0.263	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.1880	0.000	1	126.9504	0.263	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.3655	0.086	2	126.9504	0.263	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.1560	0.000	1	126.9504	0.263	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.6000	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	127.0310	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	129.4010	3.083	5	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.9730	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0990	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9017	1.323	83	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.3854	0.170	8	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.3830	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<3>}	H(C[5a]C[5a]N[5a])	127.5501	1.350	7	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	127.1429	1.078	11	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<1>}	H(C[5a]C[5a]N[5a])	126.5530	0.000	1	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<3>,1|S<2>}	H(C[5a]C[5a]N[5a])	126.9895	0.142	2	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Se<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Se<2>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.9200	0.017	2	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){2|C<3>}	H(C[5a]C[5a]N[5a])	127.4978	2.269	9	127.1150	2.121	133	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	129.9390	0.000	1	127.5680	11.243	2	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cd<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.1970	0.000	1	127.5680	11.243	2	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.1597	0.325	12	126.1312	0.107	13	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Co<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7880	0.000	1	126.1312	0.107	13	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cr)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cr<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.8963	0.878	3	124.8963	0.771	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.4120	0.000	1	125.7226	1.109	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	127.3355	1.569	2	125.7226	1.109	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.4260	0.731	2	125.7226	1.109	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7150	0.000	1	125.7226	1.109	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Cu<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.3940	0.143	4	125.7226	1.109	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.9200	0.107	2	128.2076	4.255	9	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	128.8611	1.852	7	128.2076	4.255	9	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.4070	0.048	2	125.4070	0.002	2	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Mn)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Mn<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.2362	0.534	6	125.2362	0.285	6	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	127.7240	0.000	1	127.7240	0.000	1	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.0270	0.000	1	125.1637	0.125	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ni<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.0678	0.192	9	125.1637	0.125	10	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]P[5])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<5>}	H(C[5a]C[5a]N[5a])	126.3400	0.751	2	126.3400	0.564	2	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]P[6])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	126.9387	0.424	4	126.9387	0.180	4	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Pt)(C[5a]N[5a]H)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Pt<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	128.4610	0.000	1	128.4610	0.000	1	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.8635	0.653	2	126.6307	0.376	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Re)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Re<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.1650	0.000	1	126.6307	0.376	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.3295	0.224	4	126.3138	0.039	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Rh)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Rh<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.2510	0.000	1	126.3138	0.039	5	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ru)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.5577	0.043	3	125.5577	0.002	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Sn)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Sn<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	126.6270	0.000	1	126.6270	0.000	1	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|Zn<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9920	0.010	2	124.9920	0.000	2	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6720	0.000	1	130.5790	12.713	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6,6]C[5a])(C[5a]N[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	132.5325	1.590	2	130.5790	12.713	3	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(H){1|C<3>}	H(C[5a]C[5a]N[5a])	127.6916	0.358	13	127.6916	0.129	13	126.8841	2.292	239	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O){1|C<3>}	H(C[5a]C[5a]N[5a])	131.4290	0.000	1	131.4290	0.000	1	127.8109	3.949	10	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]N[5a])(O){1|C<3>}	H(C[5a]C[5a]N[5a])	127.4089	1.620	9	127.4089	2.625	9	127.8109	3.949	10	125.5387	4.480	4651	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(N[5a]N[5,5a])(OH){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	127.2880	0.000	1	127.2880	0.000	1	127.2880	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]S[5a]S)(H){2|C<3>,2|O<2>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	123.8840	0.000	1	123.8840	0.000	1	123.3407	1.107	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]S)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){2|C<3>}	H(C[5a]C[5,5a]C[5a])	123.2860	1.683	2	123.2860	2.832	2	123.3407	1.107	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]S[5a]S)(H){4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SC){1|Si<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	122.9070	0.000	1	122.9070	0.000	1	123.3407	1.107	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	125.1650	1.447	2	125.1650	2.093	2	125.1650	2.093	2	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]O)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(OC){2|C<4>}	H(C[5a]C[5a,6]C[5a])	124.0880	0.117	3	124.0880	0.014	3	124.0880	0.014	3	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(SC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]S)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(SC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0710	0.000	1	127.0710	0.000	1	127.0710	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1390	0.000	1	123.1390	0.000	1	123.8130	0.202	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0435	0.035	2	124.0435	0.001	2	123.8130	0.202	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0260	0.000	1	124.0260	0.000	1	123.8130	0.202	4	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]S)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0207	2.838	3	127.0207	8.052	3	127.0207	8.052	3	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	127.5355	0.289	11	127.7904	0.101	28	127.8003	0.100	29	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	127.9553	0.212	17	127.7904	0.101	28	127.8003	0.100	29	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	128.0780	0.000	1	128.0780	0.000	1	127.8003	0.100	29	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0710	0.000	1	127.0710	0.000	1	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NP){1|C<3>}	H(C[5a]C[5a]2)	127.3820	0.098	2	127.3820	0.010	2	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	129.0740	0.000	1	129.0740	0.000	1	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[5a]){2|H<1>}	H(C[5a]C[5a]2)	127.6690	0.000	1	127.6690	0.000	1	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|C<4>}	H(C[5a]C[5a]2)	127.3240	0.461	2	127.3240	0.213	2	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC[5]){1|C<4>}	H(C[5a]C[5a]2)	127.3720	0.000	1	127.3720	0.000	1	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NS){1|C<4>}	H(C[5a]C[5a]2)	127.0297	0.154	3	127.0297	0.024	3	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NC){1|H<1>}	H(C[5a]C[5a]2)	128.1480	0.000	1	128.1480	0.000	1	127.4862	0.377	12	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	129.2210	0.000	1	129.2210	0.000	1	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5890	0.000	1	127.5890	0.000	1	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){2|C<3>}	H(C[5a]C[5a]2)	127.5105	0.251	2	127.5105	0.063	2	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){2|C<3>}	H(C[5a]C[5a]2)	127.8360	1.052	2	127.8360	1.107	2	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OS){1|C<4>,1|S<4>}	H(C[5a]C[5a]2)	127.3740	0.000	1	127.3740	0.000	1	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.7550	0.000	1	127.7550	0.000	1	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(OH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.4880	0.182	3	127.4880	0.033	3	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]O)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(OC){1|H<1>}	H(C[5a]C[5a]2)	136.7127	1.067	3	136.7127	1.139	3	129.6596	15.086	14	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8700	0.000	1	126.5403	0.088	4	126.5833	0.701	16	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.2910	0.057	2	126.5403	0.088	4	126.5833	0.701	16	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.7090	0.000	1	126.5403	0.088	4	126.5833	0.701	16	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7040	0.935	11	126.5976	0.931	12	126.5833	0.701	16	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN){2|H<1>}	H(C[5a]C[5a]2)	125.4270	0.000	1	126.5976	0.931	12	126.5833	0.701	16	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.9727	0.048	3	127.0915	0.058	4	126.3025	4.309	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	127.4480	0.000	1	127.0915	0.058	4	126.3025	4.309	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(OC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.7245	3.729	2	124.7245	13.902	2	126.3025	4.309	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Se-2:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePd)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePd){2|H<1>}	H(C[5a]C[5a]2)	126.5080	0.000	1	126.5080	0.000	1	126.5080	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|C<3>}	H(C[5a]C[5a]2)	122.1655	0.006	2	122.1655	0.000	2	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.1740	0.372	4	123.1740	0.139	4	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	124.0950	0.000	1	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	123.6058	0.055	4	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	122.9670	0.000	1	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	122.9272	1.392	17	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1789	1.381	12	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1035	0.064	2	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){2|H<1>}	H(C[5a]C[5a]2)	127.6710	0.000	1	123.2440	2.020	38	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.9093	0.083	3	123.9093	0.007	3	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	125.2610	0.000	1	125.2610	0.000	1	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC){1|C<3>,1|P<4>}	H(C[5a]C[5a]2)	123.2950	0.018	2	123.2950	0.000	2	123.2776	1.691	50	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:I-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(IC[6a]){2|H<1>}	H(C[5a]C[5a]2)	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3580	0.000	1	123.3580	0.000	1	123.3580	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.1280	0.060	3	124.1760	0.068	6	124.1760	0.068	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.9590	0.000	1	124.1760	0.068	6	124.1760	0.068	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){2|H<1>}	H(C[5a]C[5a]2)	124.6850	0.000	1	124.1760	0.068	6	124.1760	0.068	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(OC){1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	124.0280	0.000	1	124.1760	0.068	6	124.1760	0.068	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	119.5340	0.000	1	119.5340	0.000	1	119.5340	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.5469	0.280	28	123.5469	0.078	28	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.4425	0.889	2	126.4425	0.790	2	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.2300	0.000	1	123.8790	0.246	2	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SC[6a]){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	123.5280	0.000	1	123.8790	0.246	2	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SFe)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SFe){2|H<1>}	H(C[5a]C[5a]2)	123.2950	0.000	1	123.2950	0.000	1	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNi)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNi){2|H<1>}	H(C[5a]C[5a]2)	124.8020	0.000	1	124.8020	0.000	1	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(SC){1|C<3>}	H(C[5a]C[5a]2)	124.2700	0.000	1	124.2700	0.000	1	123.7806	0.600	35	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5]){2|H<1>}	H(C[5a]C[5a]2)	125.8070	2.618	2	125.8070	6.852	2	124.3403	2.697	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Se-2:	C[5a]-3:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|Se<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SeC[5a]){1|Se<2>,1|H<1>}	H(C[5a]C[5a]2)	123.6070	0.246	4	123.6070	0.060	4	124.3403	2.697	6	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){2|H<1>}	H(C[5a]C[5a]N[5a])	132.0270	0.000	1	132.0270	0.000	1	128.0123	2.282	9	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC){1|C<4>}	H(C[5a]C[5a]N[5a])	127.5105	0.132	8	127.5105	0.018	8	128.0123	2.282	9	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NN){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9640	0.000	1	126.9640	0.000	1	126.9640	0.000	1	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-2:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CN){1|Ni<6>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8717	0.101	3	125.8717	0.010	3	125.8717	0.010	3	125.4530	6.617	209	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]C)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|Si<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	123.4090	0.000	1	123.4090	0.000	1	123.7319	0.292	16	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	123.5408	0.555	6	123.5408	0.308	6	123.7319	0.292	16	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CC[5]H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	123.6230	0.111	5	123.6230	0.012	5	123.7319	0.292	16	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CHO){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.8175	0.019	2	124.8175	0.000	2	123.7319	0.292	16	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(H){2|C<3>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(COO){1|C<3>,1|S<4>}	H(C[5a]C[5,5a]C[5a])	123.6535	0.183	2	123.6535	0.034	2	123.7319	0.292	16	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]C[6a]S[5a])(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0250	0.000	1	124.0250	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]As[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|As<3>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0627	0.327	4	123.0627	0.107	4	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H){2|O<2>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|F<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.7837	0.143	3	123.7314	0.025	5	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[6a]S[5a])(H){2|O<2>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.6530	0.201	2	123.7314	0.025	5	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]C[6a]S[5a])(H){1|N<3>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.0720	0.000	1	124.0720	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0590	0.000	1	123.0590	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){1|C<2>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	123.4530	0.000	1	123.8401	0.040	9	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){1|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.2380	0.000	1	123.8401	0.040	9	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|F<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8257	0.054	4	123.8401	0.040	9	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8557	0.040	3	123.8401	0.040	9	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ge[5])(C[5a]C[6a]S[5a])(H){6|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Ge<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0980	0.000	1	123.0980	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6600	0.000	1	124.6600	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[6a]S[5a])(H){2|O<1>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5200	0.110	2	124.5200	0.012	2	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[6a]S[5a])(H){6|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[6a]C[6a]2){1|Si<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0820	0.000	1	123.0820	0.000	1	123.7117	0.249	26	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a,6])(C[5a]C[6a]O[5a])(H){1|B<4>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.6929	0.260	14	127.6929	0.068	14	127.6929	0.068	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]2){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.9310	0.000	1	123.9310	0.000	1	123.9237	0.000	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]B)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(BC[6a]O){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.9200	0.016	2	123.9200	0.000	2	123.9237	0.000	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.4833	0.074	3	123.4833	0.005	3	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	123.4485	0.127	2	123.4485	0.016	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.0440	0.000	1	124.0440	0.000	1	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CHN){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.6770	0.119	11	123.6770	0.014	11	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.8445	0.021	2	123.8445	0.000	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNW)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CNW){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.9110	0.134	2	123.9110	0.018	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.5620	0.225	2	123.5620	0.051	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CPtO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CPtO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.0885	0.199	2	124.0885	0.039	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.4390	1.116	2	124.4390	1.245	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	124.7537	0.064	4	124.7537	0.004	4	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COW){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	123.9910	0.000	1	123.9910	0.000	1	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCC){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.6020	0.031	2	124.6020	0.001	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCH){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.2210	0.000	1	124.2210	0.000	1	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5]H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.5803	0.324	4	123.5803	0.105	4	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[5a]C[6a]){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.7140	0.348	2	123.7140	0.121	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]C[5]){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.0983	0.466	6	124.0983	0.217	6	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.7845	0.366	2	123.7845	0.134	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.5805	0.104	6	124.5805	0.011	6	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(COO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.2544	0.413	5	124.2544	0.170	5	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CReO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.6215	0.380	2	124.6215	0.144	2	124.0301	0.239	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[5]C[5]S[5]){1|H<1>,1|S<2>,2|O<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2340	0.000	1	124.2340	0.000	1	124.2340	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]C[6a]S[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6600	0.311	3	123.6600	0.097	3	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6550	0.000	1	123.6905	0.003	2	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.7260	0.000	1	123.6905	0.003	2	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a,5a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2340	0.000	1	124.2340	0.000	1	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.4720	0.338	3	124.4365	0.048	6	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.4340	0.000	1	124.4365	0.048	6	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.3845	0.050	2	124.4365	0.048	6	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	H(C[5a]C[5a,5a]C[5a])	124.8690	0.000	1	123.6369	1.406	7	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.0040	0.000	1	123.6369	1.406	7	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[6a]S[5a])(H){4|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.3170	1.252	5	123.6369	1.406	7	123.9301	0.636	19	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]N[6])(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(N[6]C[6]2){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a,5a]C[5a])	124.6300	0.000	1	124.6300	0.000	1	124.6300	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	129.0090	0.000	1	127.8747	1.029	3	127.7605	0.738	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.5610	0.000	1	127.8747	1.029	3	127.7605	0.738	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	127.0540	0.000	1	127.8747	1.029	3	127.7605	0.738	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]C[6a]N[5a])(H){1|B<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.4180	0.000	1	127.4180	0.000	1	127.7605	0.738	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(NC[6a]H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.2215	0.029	2	127.2215	0.001	2	127.2215	0.001	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.0360	0.176	4	127.0360	0.031	4	126.7695	0.062	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.6000	0.000	1	126.6363	0.024	8	126.7695	0.062	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.4897	0.143	3	126.6363	0.024	8	126.7695	0.062	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7537	0.032	3	126.6363	0.024	8	126.7695	0.062	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7600	0.000	1	126.6363	0.024	8	126.7695	0.062	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[3x6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.3850	0.000	1	123.3850	0.000	1	123.5850	0.063	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.8810	0.139	2	123.8810	0.019	2	123.5850	0.063	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	123.5253	0.213	3	123.4870	0.036	4	123.5850	0.063	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(COO){1|C<4>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	123.3720	0.000	1	123.4870	0.036	4	123.5850	0.063	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	122.7840	0.000	1	122.3123	2.744	3	122.3123	2.744	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]S[5a])(H){1|N<3>,1|O<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	122.0765	2.271	2	122.3123	2.744	3	122.3123	2.744	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1420	0.000	1	127.1420	0.000	1	127.1420	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cl<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2970	0.000	1	127.2970	0.000	1	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1410	0.018	2	127.1410	0.000	2	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1530	0.000	1	127.0252	0.027	6	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9996	0.171	5	127.0252	0.027	6	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2198	0.179	25	127.2198	0.032	25	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.8630	0.314	2	127.8630	0.099	2	127.2208	0.059	36	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.1920	0.000	1	125.1920	0.000	1	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8200	0.100	2	126.8200	0.010	2	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2340	0.000	1	127.2340	0.000	1	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4475	0.228	4	126.4475	0.052	4	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3448	0.332	17	126.3448	0.110	17	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5767	0.122	3	126.5767	0.015	3	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6843	0.228	9	126.6329	0.073	10	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1700	0.000	1	126.6329	0.073	10	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[4]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2510	0.000	1	126.2510	0.000	1	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9190	0.000	1	126.9190	0.000	1	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6880	0.000	1	126.7750	0.015	2	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8620	0.000	1	126.7750	0.015	2	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CNO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8930	0.144	2	126.8930	0.021	2	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7440	0.000	1	126.7440	0.000	1	126.5117	0.147	45	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3120	0.000	1	126.3120	0.000	1	126.5887	0.186	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]N[5])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]N[5]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3680	0.000	1	126.3680	0.000	1	126.5887	0.186	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]N[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]N[5]2){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0860	0.000	1	127.0860	0.000	1	126.5887	0.186	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5a]N[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5a]N[5a]2){2|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4640	0.000	1	126.4640	0.000	1	126.4640	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	120.9440	0.000	1	123.7620	15.882	2	125.0030	7.348	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5800	0.000	1	123.7620	15.882	2	125.0030	7.348	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]O[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]O[6]){1|C<4>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2430	0.000	1	126.2430	0.000	1	125.0030	7.348	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]O[5a]C[6])(H){1|C<2>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6]C[6]2){1|H<1>,2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.2450	0.000	1	126.2450	0.000	1	125.0030	7.348	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]C[6a]O[5a])(H){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2400	0.000	1	126.2400	0.000	1	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4140	0.000	1	126.4140	0.000	1	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4820	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.6850	0.249	2	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4390	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3010	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2066	0.335	15	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5040	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|O<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7270	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0645	0.153	2	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7670	0.000	1	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4505	0.161	2	126.3229	0.106	27	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]O[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.4450	0.000	1	126.4450	0.000	1	126.3273	0.096	30	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(NCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1110	0.000	1	127.1110	0.000	1	127.1110	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7335	0.713	2	122.7335	0.509	2	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7160	0.055	2	123.7160	0.003	2	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2035	0.209	2	123.0180	0.125	3	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.6470	0.000	1	123.0180	0.125	3	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7670	0.404	6	122.7670	0.163	6	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8075	0.175	6	123.8075	0.031	6	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5853	0.204	3	123.5853	0.042	3	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1837	1.244	3	124.1837	1.548	3	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.9370	0.000	1	123.9370	0.000	1	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1580	0.000	1	123.4945	0.226	2	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.8310	0.000	1	123.4945	0.226	2	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[5]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5865	0.015	2	123.5865	0.000	2	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7470	0.000	1	123.7785	0.001	4	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COO){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	123.7890	0.031	3	123.7785	0.001	4	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COW)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(COW){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5100	0.000	1	123.5100	0.000	1	123.4694	0.377	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	123.9570	0.000	1	125.0890	2.563	2	125.4355	3.652	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]C[6]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2210	0.000	1	125.0890	2.563	2	125.4355	3.652	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]O[6]){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.7710	0.000	1	127.7710	0.000	1	125.4355	3.652	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|H<1>,1|N<2>,1|S<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6]N[6]S[6]){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7930	0.000	1	123.7930	0.000	1	125.4355	3.652	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3095	0.052	2	123.3095	0.003	2	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3540	0.000	1	123.3540	0.000	1	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|Br<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0670	0.000	1	123.6672	4.746	9	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,2|C<3>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3590	0.000	1	123.6672	4.746	9	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.9285	2.708	6	123.6672	4.746	9	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0080	0.000	1	123.6672	4.746	9	123.5815	3.476	12	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]P)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.0500	0.000	1	124.0500	0.000	1	124.0500	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	H(C[5a]C[5a]2)	125.4540	0.000	1	125.4540	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CHO){1|C<3>}	H(C[5a]C[5a]2)	128.2470	0.000	1	128.2470	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	H(C[5a]C[5a]2)	128.0353	0.324	3	127.9852	0.080	4	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	H(C[5a]C[5a]2)	127.8350	0.000	1	127.9852	0.080	4	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0590	0.000	1	127.0590	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1820	0.000	1	127.1820	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.9630	0.603	3	127.5613	0.242	8	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3202	0.221	5	127.5613	0.242	8	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[6]O){2|C<3>}	H(C[5a]C[5a]2)	127.0825	0.122	4	127.0825	0.015	4	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.2143	0.123	4	127.1928	0.016	11	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2413	0.062	3	127.1928	0.016	11	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	H(C[5a]C[5a]2)	127.1350	0.167	4	127.1928	0.016	11	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<3>}	H(C[5a]C[5a]2)	127.5523	0.397	4	127.5523	0.158	4	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){2|H<1>}	H(C[5a]C[5a]2)	127.7575	0.053	2	127.7575	0.003	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]O){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5273	0.270	3	127.5273	0.073	3	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5725	0.090	4	127.5725	0.008	4	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	128.0410	0.351	2	128.0410	0.123	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCO){1|C<3>}	H(C[5a]C[5a]2)	126.8960	0.000	1	126.8960	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<3>}	H(C[5a]C[5a]2)	127.6750	0.000	1	127.6897	0.001	3	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]O){1|C<4>}	H(C[5a]C[5a]2)	127.6970	0.042	2	127.6897	0.001	3	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CNO){1|C<4>}	H(C[5a]C[5a]2)	126.0500	0.000	1	126.0500	0.000	1	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(COO){1|C<4>}	H(C[5a]C[5a]2)	127.7070	0.159	6	127.7070	0.025	6	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCH){1|S<4>}	H(C[5a]C[5a]2)	128.4250	0.011	2	128.4250	0.000	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7850	0.000	1	126.8150	0.002	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8450	0.000	1	126.8150	0.002	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCO){2|C<4>}	H(C[5a]C[5a]2)	127.1295	0.104	2	127.1295	0.011	2	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.2255	0.152	6	127.4588	0.254	12	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.7515	0.033	2	127.4588	0.254	12	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CNO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.6625	0.820	4	127.4588	0.254	12	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.2890	0.000	1	127.5298	0.492	46	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){2|C<3>}	H(C[5a]C[5a]2)	127.5080	0.000	1	127.5298	0.492	46	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.4735	0.170	4	127.5298	0.492	46	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cu<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	128.2130	0.000	1	127.5298	0.492	46	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5248	0.753	39	127.5298	0.492	46	127.4824	0.352	121	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])2(H){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[5]N[5]2){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	128.0190	0.000	1	128.0190	0.000	1	128.0190	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	129.1330	0.772	2	128.1025	0.815	6	128.1025	0.815	6	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.5872	0.311	4	128.1025	0.815	6	128.1025	0.815	6	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.8300	0.000	1	128.8300	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.6410	0.000	1	127.6410	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.6128	0.218	4	127.6128	0.047	4	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5883	0.678	4	127.5883	0.460	4	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.7030	0.000	1	127.8193	0.155	6	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.0743	0.410	3	127.8193	0.155	6	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.4950	0.139	2	127.8193	0.155	6	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NC[6a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5235	0.001	2	127.5235	0.000	2	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6710	0.000	1	126.6710	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NCH){2|H<1>}	H(C[5a]C[5a]2)	128.1213	0.062	3	128.1213	0.004	3	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.6690	0.274	2	127.4030	0.250	3	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NHH){2|H<1>}	H(C[5a]C[5a]2)	126.8710	0.000	1	127.4030	0.250	3	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.4471	0.136	19	128.4364	0.021	32	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	128.4208	0.160	13	128.4364	0.021	32	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCC){1|C<4>}	H(C[5a]C[5a]2)	127.3760	0.000	1	127.3760	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NCS){1|C<4>}	H(C[5a]C[5a]2)	127.5240	0.000	1	127.5240	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHN){1|C<4>}	H(C[5a]C[5a]2)	128.2060	0.000	1	128.2060	0.000	1	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(NHS){1|C<4>}	H(C[5a]C[5a]2)	127.6545	0.513	21	127.6545	0.264	21	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(NOO){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	130.3070	0.113	2	130.3070	0.013	2	128.0351	0.417	83	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(N[5]C[5]2){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.7940	0.000	1	127.7940	0.000	1	127.7940	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:As-3:	C[5a]-3:	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(AsC[5a]2){2|H<1>}	H(C[5a]C[5a]2)	125.2573	0.317	3	125.2573	0.100	3	125.2573	0.100	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(BOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(BOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.1470	0.000	1	124.1470	0.000	1	124.1470	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(B[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(B[5]C[5]2){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.8380	0.000	1	125.8380	0.000	1	126.0440	0.085	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(B[5]O[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<2>,2|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(B[5]O[5]2){1|C<2>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	126.2500	0.000	1	126.2500	0.000	1	126.0440	0.085	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3675	0.112	2	126.3675	0.013	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCI){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4480	0.000	1	126.4480	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6380	0.000	1	126.6380	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]C){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.7365	0.298	4	126.7365	0.089	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6400	0.000	1	126.0017	0.350	3	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.6825	0.299	2	126.0017	0.350	3	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0020	0.000	1	127.0020	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6722	0.106	4	126.6722	0.011	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4620	0.187	4	126.4620	0.035	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|C<3>}	H(C[5a]C[5a]2)	126.7070	0.000	1	126.7070	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|C<3>}	H(C[5a]C[5a]2)	125.8280	0.000	1	125.8280	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1590	0.000	1	126.4240	0.038	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCC){2|H<1>}	H(C[5a]C[5a]2)	126.5123	0.099	3	126.4240	0.038	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.1380	0.000	1	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	124.7090	0.578	2	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2791	0.855	16	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3186	0.145	7	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){2|H<1>}	H(C[5a]C[5a]2)	126.1366	0.981	60	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	122.7835	0.770	2	126.0683	1.098	88	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCN){2|H<1>}	H(C[5a]C[5a]2)	125.7369	1.098	11	125.7369	1.206	11	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0880	0.000	1	126.4527	1.060	44	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){2|H<1>}	H(C[5a]C[5a]2)	126.4612	1.040	43	126.4527	1.060	44	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C){2|H<1>}	H(C[5a]C[5a]2)	126.8350	0.791	2	126.8350	0.625	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3120	0.000	1	126.3120	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	125.4030	0.000	1	126.2835	0.126	11	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2445	0.469	2	126.2835	0.126	11	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2960	0.000	1	126.2835	0.126	11	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]H){2|H<1>}	H(C[5a]C[5a]2)	126.4187	0.152	7	126.2835	0.126	11	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]N){2|H<1>}	H(C[5a]C[5a]2)	126.5984	0.239	7	126.5984	0.057	7	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]O){2|H<1>}	H(C[5a]C[5a]2)	126.6760	0.000	1	126.6760	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]C){2|H<1>}	H(C[5a]C[5a]2)	127.0271	0.727	7	127.0271	0.529	7	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.1572	1.816	9	125.3005	3.137	10	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.5900	0.000	1	125.3005	3.137	10	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]O){2|H<1>}	H(C[5a]C[5a]2)	126.6510	0.275	4	126.6510	0.076	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3990	0.112	4	126.3975	0.176	17	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]H){2|H<1>}	H(C[5a]C[5a]2)	126.3971	0.481	13	126.3975	0.176	17	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]O){2|H<1>}	H(C[5a]C[5a]2)	126.0810	0.000	1	126.0810	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){2|H<1>}	H(C[5a]C[5a]2)	127.1125	0.279	2	127.1125	0.078	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCrO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCrO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3310	0.325	2	126.3310	0.106	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3888	2.535	10	126.2536	1.985	138	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.5094	1.536	23	126.2536	1.985	138	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	126.4680	0.000	1	126.2536	1.985	138	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.4377	0.758	51	126.2536	1.985	138	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.1810	1.427	53	126.2536	1.985	138	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	125.0120	0.000	1	126.2020	1.112	15	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1388	0.397	4	126.2020	1.112	15	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5912	0.382	5	126.2020	1.112	15	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.1014	1.752	5	126.2020	1.112	15	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6825	0.202	2	126.7830	0.442	82	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNO){2|H<1>}	H(C[5a]C[5a]2)	126.7856	0.673	80	126.7830	0.442	82	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNS){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.2480	0.028	2	126.2480	0.001	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNW){2|H<1>}	H(C[5a]C[5a]2)	126.2290	0.174	3	126.2290	0.030	3	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]C){2|H<1>}	H(C[5a]C[5a]2)	126.7560	0.000	2	126.7560	0.000	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]O){2|H<1>}	H(C[5a]C[5a]2)	126.9030	0.660	5	126.9030	0.436	5	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]H){2|H<1>}	H(C[5a]C[5a]2)	126.0720	0.000	1	126.0720	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]O){2|H<1>}	H(C[5a]C[5a]2)	126.5370	0.000	1	126.5370	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3162	0.790	9	126.5312	0.542	26	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7830	0.000	1	126.5312	0.542	26	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){2|H<1>}	H(C[5a]C[5a]2)	126.7933	0.378	15	126.5312	0.542	26	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	124.2840	0.000	1	126.5312	0.542	26	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COS){2|H<1>}	H(C[5a]C[5a]2)	126.5260	0.209	2	126.5260	0.044	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COW){2|H<1>}	H(C[5a]C[5a]2)	124.6460	0.000	1	125.5890	1.778	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(COW){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	126.5320	0.000	1	125.5890	1.778	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CSeO){2|H<1>}	H(C[5a]C[5a]2)	126.3180	0.000	1	126.3180	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.7390	0.000	1	126.7390	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]O){1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	126.1387	0.162	3	126.1387	0.026	3	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCH){1|C<3>}	H(C[5a]C[5a]2)	127.5275	0.260	2	127.5275	0.067	2	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC[6a]C){1|C<3>}	H(C[5a]C[5a]2)	127.5190	0.000	1	127.5190	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHO){1|C<3>}	H(C[5a]C[5a]2)	127.2760	0.000	1	127.2760	0.000	1	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CNO){1|C<3>}	H(C[5a]C[5a]2)	126.9334	1.354	5	126.9334	1.834	5	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	H(C[5a]C[5a]2)	128.0467	0.718	3	128.0467	0.515	3	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<3>}	H(C[5a]C[5a]2)	128.7890	1.510	2	128.2933	1.090	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(COO){1|C<4>}	H(C[5a]C[5a]2)	127.7975	0.080	2	128.2933	1.090	4	126.3923	1.173	534	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]C[5]2){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.4795	0.246	4	126.4795	0.061	4	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,2|N<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){2|Se<2>,1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.5856	0.297	8	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|Co<4>,1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.9060	0.921	2	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|Cu<4>,1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.0320	0.000	1	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7375	0.023	2	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7200	0.130	3	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|Cd<4>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8550	0.000	1	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){1|Cu<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5810	0.000	1	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[5]N[5]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.9610	0.000	1	126.6611	0.123	19	126.6295	0.114	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(C[6]C[6]2){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.5090	0.000	1	127.5090	0.000	1	126.9733	0.168	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.6640	0.000	1	126.7947	0.060	3	126.9733	0.168	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6420	0.000	1	126.7947	0.060	3	126.9733	0.168	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.0780	0.000	1	126.7947	0.060	3	126.9733	0.168	4	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NC[6a]S){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4930	0.000	1	126.4930	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){2|C<3>}	H(C[5a]C[5a]2)	126.5290	0.000	1	126.5290	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3920	0.000	1	126.3920	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NCS){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	120.7170	0.000	1	120.7170	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	127.6640	0.000	1	126.9094	2.551	71	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7915	1.729	59	126.9094	2.551	71	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.4731	0.157	11	126.9094	2.551	71	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(NSS){2|H<1>}	H(C[5a]C[5a]2)	128.4910	0.000	1	128.4910	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NCS){1|C<3>}	H(C[5a]C[5a]2)	128.0140	0.000	1	128.0140	0.000	1	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(NHH){1|C<3>}	H(C[5a]C[5a]2)	127.7895	0.015	2	127.7895	0.000	2	126.8706	2.854	79	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.7390	0.000	1	126.7390	0.000	1	127.1930	0.412	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(N[5]C[5]2){1|C<3>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	127.6470	0.000	1	127.6470	0.000	1	127.1930	0.412	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5390	0.000	1	125.8755	0.559	6	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2){2|H<1>}	H(C[5a]C[5a]2)	125.7428	0.753	5	125.8755	0.559	6	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[6a]2){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	126.3850	0.027	2	126.3850	0.001	2	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2){2|H<1>}	H(C[5a]C[5a]2)	127.4420	0.000	1	126.6680	1.198	2	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PCl2){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	125.8940	0.000	1	126.6680	1.198	2	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PNN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PNN){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	126.1250	0.599	4	126.1250	0.359	4	126.1328	0.474	14	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Se-3:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePd2)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePd2){2|H<1>}	H(C[5a]C[5a]2)	126.0140	0.000	1	126.0140	0.000	1	126.7527	0.517	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Se-3:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePdC)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SePdC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.1220	0.464	2	127.1220	0.215	2	126.7527	0.517	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]B)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.3140	0.000	1	122.3140	0.000	1	122.8027	0.296	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	122.5340	0.000	1	122.8443	0.492	4	122.8027	0.296	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1980	0.986	2	122.8443	0.492	4	122.8027	0.296	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	122.4470	0.000	1	122.8443	0.492	4	122.8027	0.296	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BOO){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9640	0.045	2	122.9640	0.002	2	122.8027	0.296	7	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]C)(H){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	122.6000	0.058	2	122.6000	0.003	2	122.7544	0.028	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]C[5]2){1|Si<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.7960	0.086	2	122.7960	0.007	2	122.7544	0.028	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(B[5]O[5]2){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	122.9800	0.000	1	122.9800	0.000	1	122.7544	0.028	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|C<4>}	H(C[5a]C[5a]2)	123.6180	0.000	1	123.6270	0.029	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.6300	0.208	3	123.6270	0.029	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.9490	0.000	1	123.9490	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	124.2950	0.188	3	124.2950	0.035	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	124.3390	0.000	1	124.3390	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|Pd<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|Pd<4>}	H(C[5a]C[5a]2)	125.1550	0.000	1	125.1550	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.6040	0.427	2	122.6040	0.182	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.2010	0.000	1	122.9807	0.457	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|N<2>}	H(C[5a]C[5a]2)	123.3705	0.052	2	122.9807	0.457	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5910	0.040	3	123.4340	0.100	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	122.9630	0.000	1	123.4340	0.100	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9760	0.170	4	122.9760	0.029	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2480	0.184	3	123.2480	0.034	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.7100	0.000	1	123.7100	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.0098	0.632	9	123.0098	0.399	9	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.2790	0.000	1	123.4596	0.083	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.5227	0.380	3	123.4596	0.083	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.4510	0.000	1	123.4596	0.083	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.4105	0.382	13	123.4105	0.146	13	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.5902	0.267	4	123.5902	0.071	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.7280	0.413	2	122.7280	0.171	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.6010	0.000	1	123.6010	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.5830	0.000	1	122.6464	4.030	39	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.3877	2.145	31	122.6464	4.030	39	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.0885	0.450	2	122.6464	4.030	39	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCC){2|H<1>}	H(C[5a]C[5a]2)	123.8862	0.990	5	122.6464	4.030	39	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	122.8226	0.487	10	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	123.0970	0.253	3	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.8508	0.776	43	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1314	0.414	10	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<5>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<5>,1|H<1>}	H(C[5a]C[5a]2)	123.2130	0.137	2	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){2|H<1>}	H(C[5a]C[5a]2)	124.3768	1.254	46	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	122.6340	0.448	13	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.8670	0.000	1	123.4085	1.350	128	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.3080	0.000	1	123.6085	0.801	34	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCN){2|H<1>}	H(C[5a]C[5a]2)	123.6176	0.908	33	123.6085	0.801	34	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6790	0.000	1	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.2688	0.380	11	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6816	0.542	8	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5310	0.000	1	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	123.4207	0.207	6	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){2|H<1>}	H(C[5a]C[5a]2)	124.5004	1.285	66	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|H<1>,1|I<1>}	H(C[5a]C[5a]2)	123.1175	0.173	2	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCO){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	123.8220	0.044	2	124.1654	1.413	97	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3890	0.000	1	124.7445	3.675	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCS){2|H<1>}	H(C[5a]C[5a]2)	126.1000	0.000	1	124.7445	3.675	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3080	0.000	1	123.0490	0.134	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]C){2|H<1>}	H(C[5a]C[5a]2)	122.7900	0.000	1	123.0490	0.134	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3600	0.880	7	123.7924	1.297	19	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	122.9130	0.000	1	123.7924	1.297	19	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){2|H<1>}	H(C[5a]C[5a]2)	124.3723	1.036	10	123.7924	1.297	19	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	121.8990	0.000	1	123.7924	1.297	19	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4040	0.000	1	125.0760	1.064	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]O){2|H<1>}	H(C[5a]C[5a]2)	124.7440	0.827	4	125.0760	1.064	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4752	0.623	6	123.3714	0.308	14	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]C){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2935	0.528	8	123.3714	0.308	14	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]H){2|H<1>}	H(C[5a]C[5a]2)	123.6720	0.000	1	123.6720	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]N){2|H<1>}	H(C[5a]C[5a]2)	124.6345	1.828	2	124.6345	3.341	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	120.1760	0.000	1	124.3645	3.982	13	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]O){2|H<1>}	H(C[5a]C[5a]2)	124.7135	1.617	12	124.3645	3.982	13	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6,6]H){2|H<1>}	H(C[5a]C[5a]2)	123.3308	0.127	5	123.3308	0.016	5	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	122.9087	0.169	4	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	122.7040	0.000	1	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.0770	0.000	1	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.0335	0.105	2	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){2|H<1>}	H(C[5a]C[5a]2)	124.0348	0.677	5	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	121.8090	0.174	2	123.1517	0.710	15	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]N){2|H<1>}	H(C[5a]C[5a]2)	125.4390	0.000	1	125.4390	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	H(C[5a]C[5a]2)	124.8097	1.459	11	124.8097	2.129	11	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.3160	0.242	2	121.6193	1.485	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2){1|H<1>,1|P<2>}	H(C[5a]C[5a]2)	120.2260	0.000	1	121.6193	1.485	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.0885	1.336	2	124.0787	3.833	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]C){2|H<1>}	H(C[5a]C[5a]2)	126.0590	0.000	1	124.0787	3.833	3	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]H){2|H<1>}	H(C[5a]C[5a]2)	125.5530	0.000	1	125.5530	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4123	0.310	3	124.3120	1.272	10	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]O){2|H<1>}	H(C[5a]C[5a]2)	124.6976	1.139	7	124.3120	1.272	10	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.1478	0.260	4	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	123.4310	0.000	1	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.5576	0.183	19	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.0624	1.604	10	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	123.1470	0.198	3	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){2|H<1>}	H(C[5a]C[5a]2)	123.7985	0.965	77	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHN){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.3549	0.350	11	123.7046	0.823	125	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3420	0.341	21	123.3174	0.173	24	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.1453	0.878	3	123.3174	0.173	24	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.6320	0.000	1	123.5270	0.022	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNN){2|H<1>}	H(C[5a]C[5a]2)	123.4220	0.000	1	123.5270	0.022	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.7594	0.282	15	124.3955	1.829	81	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.6700	0.021	2	124.3955	1.829	81	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	122.9870	0.535	2	124.3955	1.829	81	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CNO){2|H<1>}	H(C[5a]C[5a]2)	124.6182	1.464	62	124.3955	1.829	81	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]H){2|H<1>}	H(C[5a]C[5a]2)	123.1250	0.000	1	123.1250	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]O){2|H<1>}	H(C[5a]C[5a]2)	123.9840	0.000	1	123.9840	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]O){2|H<1>}	H(C[5a]C[5a]2)	123.7445	0.176	2	123.7445	0.031	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]O){2|H<1>}	H(C[5a]C[5a]2)	123.7520	0.000	1	123.7520	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.6370	0.000	1	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6130	0.760	26	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.6265	0.165	2	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	123.2315	0.054	2	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){2|H<1>}	H(C[5a]C[5a]2)	126.3601	1.390	8	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.5110	0.000	1	124.1421	1.986	40	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COS){2|H<1>}	H(C[5a]C[5a]2)	123.6220	0.000	1	123.6220	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COW){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1018	0.263	4	123.1018	0.069	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3033	0.091	3	123.4698	0.116	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CReO){2|H<1>}	H(C[5a]C[5a]2)	123.9690	0.000	1	123.4698	0.116	4	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCF){1|Si<4>,1|O<2>}	H(C[5a]C[5a]2)	122.6700	0.000	1	122.6700	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCH){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	123.9280	0.000	1	123.9280	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COO){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	124.4620	0.062	2	124.4620	0.004	2	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(COS){1|C<3>}	H(C[5a]C[5a]2)	124.4750	0.000	1	124.4750	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]N[5a])(CC[6a]O){1|S<4>}	H(C[5a]C[5a]2)	125.2900	0.000	1	125.2900	0.000	1	123.7406	1.557	758	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|Cl<1>,1|C<3>,1|N<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	123.9770	0.000	1	124.3376	2.427	9	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.2045	1.894	4	124.3376	2.427	9	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.3000	0.000	1	124.3376	2.427	9	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.5320	1.447	2	124.3376	2.427	9	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]C[5]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.8790	0.000	1	124.3376	2.427	9	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.6640	0.240	2	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	H(C[5a]C[5a]2)	123.6984	0.275	5	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	123.9010	0.000	1	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.9540	0.000	1	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.9190	0.000	1	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[5]N[5]2){2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	124.2820	0.593	2	123.6798	0.335	12	123.9617	1.266	21	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|Br<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.0482	0.232	4	124.0482	0.054	4	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a]2)	124.0720	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	122.7230	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.2190	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	125.9052	3.154	4	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	123.6670	0.121	3	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.9230	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|C<3>,1|C<4>,2|C<2>,4|H<1>}	H(C[5a]C[5a]2)	130.7330	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.5000	0.000	1	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.7176	0.818	5	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]C[6]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.0470	0.293	2	124.2737	6.382	20	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,3|H<1>}	H(C[5a]C[5a]2)	124.1360	0.000	1	125.1350	0.458	4	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<3>,3|H<1>}	H(C[5a]C[5a]2)	125.3000	0.000	1	125.1350	0.458	4	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(C[6]N[6]2){1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	125.5520	0.000	2	125.1350	0.458	4	124.3645	4.657	28	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.8498	0.248	16	123.8498	0.062	16	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NCH){2|H<1>}	H(C[5a]C[5a]2)	123.8800	0.000	1	123.8800	0.000	1	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.6942	0.405	18	123.6942	0.164	18	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	123.9690	0.000	1	123.8110	0.050	2	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NC[6a]C){2|H<1>}	H(C[5a]C[5a]2)	123.6530	0.000	1	123.8110	0.050	2	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.3475	0.682	21	124.3697	0.429	23	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.6080	0.000	1	124.3697	0.429	23	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|H<1>,1|I<1>}	H(C[5a]C[5a]2)	124.5960	0.000	1	124.3697	0.429	23	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(NOO){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.3725	0.288	2	125.3725	0.083	2	124.0458	0.364	62	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|Br<1>,1|H<1>,2|C<4>,2|O<1>}	H(C[5a]C[5a]2)	122.8340	0.000	1	123.2775	0.393	2	123.2775	0.393	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[5]C[5]2){1|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	123.7210	0.000	1	123.2775	0.393	2	123.2775	0.393	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:N[6]-3:	C[5a]-3:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	123.5000	0.000	1	123.5000	0.000	1	123.5000	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.0633	0.240	3	123.0633	0.057	3	123.7088	5.886	10	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]P){2|H<1>}	H(C[5a]C[5a]2)	127.3555	3.483	2	127.3555	12.128	2	123.7088	5.886	10	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4790	0.000	1	122.3360	3.228	3	123.7088	5.886	10	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	121.7645	2.121	2	122.3360	3.228	3	123.7088	5.886	10	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PNN){1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	123.0895	0.078	2	123.0895	0.006	2	123.7088	5.886	10	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.8530	0.000	1	126.8530	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9480	0.000	1	126.9480	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){2|H<1>}	H(C[5a]C[5a]N[5a])	132.4640	0.000	1	132.4640	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8175	1.818	2	126.1773	2.041	3	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHN){2|H<1>}	H(C[5a]C[5a]N[5a])	126.8970	0.000	1	126.1773	2.041	3	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHO){2|H<1>}	H(C[5a]C[5a]N[5a])	126.8670	0.000	1	126.8670	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	127.1142	0.168	4	127.1090	0.021	5	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|N<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCH){1|N<2>,1|S<4>}	H(C[5a]C[5a]N[5a])	127.0880	0.000	1	127.1090	0.021	5	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5a]C){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	127.1930	0.300	2	127.1930	0.090	2	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6]H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.9107	0.255	3	126.9107	0.065	3	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|B<4>}	H(C[5a]C[5a]N[5a])	131.3040	0.000	1	131.3040	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCF){1|C<4>}	H(C[5a]C[5a]N[5a])	127.5140	0.000	1	127.5140	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.2973	0.249	3	127.2973	0.062	3	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.5107	0.099	3	127.5107	0.010	3	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]C){1|C<4>}	H(C[5a]C[5a]N[5a])	126.8000	0.041	2	126.8000	0.002	2	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<4>}	H(C[5a]C[5a]N[5a])	133.7240	1.331	2	133.7240	1.771	2	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.2370	0.000	1	127.2370	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	128.0382	1.049	11	128.0382	1.101	11	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|H<1>}	H(C[5a]C[5a]N[5a])	133.5840	0.000	1	133.5840	0.000	1	127.9966	4.227	42	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a]N[5a])	130.8010	0.000	1	130.8010	0.000	1	130.8010	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	H(C[5a]C[5a]N[5a])	126.1450	0.000	1	126.1450	0.000	1	127.2326	1.329	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(C[6]C[6]2){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	127.1130	0.000	1	127.1130	0.000	1	127.2326	1.329	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){3|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.8940	0.000	1	127.6350	1.817	3	127.2326	1.329	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.0055	1.677	2	127.6350	1.817	3	127.2326	1.329	5	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	134.0090	0.000	1	134.0090	0.000	1	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NCH){2|C<4>}	H(C[5a]C[5a]N[5a])	127.5035	0.128	2	127.5035	0.016	2	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	130.7312	5.599	4	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|C<4>}	H(C[5a]C[5a]N[5a])	127.9096	0.103	8	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|C<4>}	H(C[5a]C[5a]N[5a])	131.1590	0.000	1	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	128.4274	1.400	5	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.8328	0.333	4	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	133.1340	0.000	1	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]C)(H){1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|O<2>}	H(C[5a]C[5a]N[5a])	132.6930	0.000	1	129.0273	7.228	24	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.4810	0.000	1	129.5705	12.774	4	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.9405	0.159	2	129.5705	12.774	4	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(H){1|Cl<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]N[5a])	134.9200	0.000	1	129.5705	12.774	4	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	127.7260	0.000	1	128.0265	0.181	2	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]N)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){2|N<3>}	H(C[5a]C[5a]N[5a])	128.3270	0.000	1	128.0265	0.181	2	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N)(N[5a]C[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	128.3310	0.000	1	128.3310	0.000	1	129.0688	7.207	34	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:N[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(N[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(N[5]C[5]2){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	128.2770	0.000	1	128.2770	0.000	1	128.2770	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<4>}	H(C[5a]C[5a]N[5a])	131.7540	0.000	1	131.7540	0.000	1	129.6140	9.159	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]C){1|C<4>}	H(C[5a]C[5a]N[5a])	127.4740	0.000	1	127.4740	0.000	1	129.6140	9.159	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]O[5a]C)(N[5a]B[5a]C)(H){2|F<1>}	C[5a](C[5a]N[5a]H)(O[5a]B[5a])(CC[6a]H){1|C<4>,2|F<1>}	H(C[5a]C[5a]N[5a])	124.4655	0.019	2	124.4655	0.000	2	124.4655	0.000	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.2227	0.259	3	127.2227	0.067	3	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.3039	0.565	7	127.3039	0.320	7	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|Cl<1>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.7750	0.064	3	128.1335	2.053	13	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]N[5a,5a]C[5a])	128.2410	1.637	10	128.1335	2.053	13	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.2790	0.000	1	127.2910	0.020	4	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]N[5a,5a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.2950	0.172	3	127.2910	0.020	4	127.6924	1.217	27	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]O){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	124.0475	0.025	2	124.0475	0.001	2	124.0475	0.001	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]N[5a,6]C[5a])	127.2150	0.047	2	127.2150	0.002	2	127.2150	0.002	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	127.1180	0.000	1	126.8033	0.076	3	126.8033	0.076	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a,6]H)(O[5a]C[5a,6])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6]C[5a])	126.6460	0.064	2	126.8033	0.076	3	126.8033	0.076	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.8750	0.000	1	127.1990	0.085	3	127.1990	0.085	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(COO){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.3610	0.110	2	127.1990	0.085	3	127.1990	0.085	3	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	130.6863	0.928	4	130.6863	0.861	4	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	129.5438	3.205	11	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,1|S<2>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.8810	0.069	2	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.6810	0.000	1	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.2050	0.000	1	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|C<2>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.5880	0.000	1	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.9851	0.101	9	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,2|C<3>,2|N<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.4940	0.030	4	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.0150	0.000	1	128.0025	5.012	30	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.2620	0.000	1	127.2620	0.000	1	128.2881	5.130	35	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.5545	0.019	2	126.5545	0.000	2	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCC){1|C<3>}	H(C[5a]C[5a]N[5a])	132.8190	1.663	2	132.8190	2.766	2	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCH){1|C<3>}	H(C[5a]C[5a]N[5a])	131.1672	2.989	12	131.1672	8.934	12	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3450	0.000	1	127.3450	0.000	1	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHN){1|C<3>}	H(C[5a]C[5a]N[5a])	127.1380	0.000	1	127.1380	0.000	1	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.8038	0.106	4	127.8038	0.011	4	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.6630	0.000	1	127.6630	0.000	1	129.8311	8.927	23	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C[6]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(C[6]C[6]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.3725	0.149	2	127.3725	0.022	2	127.3725	0.022	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	132.3017	2.420	17	131.8856	7.218	20	131.8856	7.218	20	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	133.4830	0.000	1	131.8856	7.218	20	131.8856	7.218	20	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]N)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(NOO){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	127.5505	0.613	2	131.8856	7.218	20	131.8856	7.218	20	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PCC){1|C<3>}	H(C[5a]C[5a]N[5a])	127.1760	0.000	1	127.1760	0.000	1	127.2745	0.019	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3730	0.000	1	127.3730	0.000	1	127.2745	0.019	2	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCN){1|C<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.0400	0.000	1	126.0400	0.000	1	126.0400	0.000	1	125.5357	4.817	2321	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6])(C[5a]O[5a]C)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH){2|C<4>}	H(C[5a]C[5,5a]C[5a])	126.2010	0.000	1	126.2010	0.000	1	126.2010	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]O[5a]Si)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	126.1165	0.120	2	126.1165	0.014	2	126.1165	0.014	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.1210	0.000	1	124.3550	0.110	2	124.3850	0.057	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5890	0.000	1	124.3550	0.110	2	124.3850	0.057	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C)(H){1|N<3>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH){2|C<4>}	H(C[5a]C[5,5a]C[5a])	124.4450	0.000	1	124.4450	0.000	1	124.3850	0.057	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[5]-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C[5])(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[5]C[5]2Fe)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(C[5]C[5]2Fe){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5,5a]C[5a])	123.6660	0.000	1	123.6660	0.000	1	123.6660	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Si<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	123.0043	0.248	3	123.1500	0.078	5	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]2)(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){2|C<3>}	H(C[5a]C[5,5a]C[5a])	123.3685	0.176	2	123.1500	0.078	5	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	122.0760	0.000	1	122.4137	0.089	3	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]B[5])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|B<3>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	122.5825	0.084	2	122.4137	0.089	3	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Ga[5,5])(C[5a]S[5a]Si)(H){1|N<4>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|Ga<4>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	121.6640	0.040	2	121.6640	0.002	2	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|Au<2>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	123.3880	0.194	2	123.2795	0.041	4	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]P[5])(C[5a]S[5a]Si)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|P<4>}	H(C[5a]C[5,5a]C[5a])	123.1710	0.195	2	123.2795	0.041	4	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]Si)(H){2|C<3>,2|O<1>}	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(SiC3){1|C<3>,1|S<4>}	H(C[5a]C[5,5a]C[5a])	124.1080	0.000	1	124.1080	0.000	1	122.9030	0.481	15	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CF3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]N[5a]C)(H){1|B<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CF3){1|B<4>,1|C<3>}	H(C[5a]C[5a,5a]C[5a])	128.6120	0.000	2	128.6120	0.000	2	128.3750	0.169	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]S[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	127.9010	0.000	1	127.9010	0.000	1	128.3750	0.169	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.9410	0.000	1	126.9410	0.000	1	126.9410	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.0990	0.000	1	124.0490	0.005	2	123.9882	0.038	5	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.9990	0.000	1	124.0490	0.005	2	123.9882	0.038	5	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	H(C[5a]C[5a,5a]C[5a])	123.6490	0.000	1	123.6490	0.000	1	123.9882	0.038	5	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	124.0970	0.010	2	124.0970	0.000	2	123.9882	0.038	5	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.1836	0.171	5	123.0730	0.129	47	123.1728	0.157	59	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]2)(C[5a]S[5a]Si)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.0598	0.375	42	123.0730	0.129	47	123.1728	0.157	59	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiC3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.5751	0.312	10	123.5751	0.097	10	123.1728	0.157	59	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]Si)(H){2|C<3>}	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(SiSi3){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	123.5075	0.077	2	123.5075	0.006	2	123.1728	0.157	59	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]N[5a]C)(H){1|Pd<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CC3){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.3990	0.000	1	127.3990	0.000	1	127.6983	0.070	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH){1|C<3>,1|O<2>}	H(C[5a]C[5a,6]C[5a])	127.8480	0.078	2	127.8480	0.006	2	127.6983	0.070	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]O[5a]C)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.7300	0.000	1	126.7300	0.000	1	126.9597	0.094	9	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.9160	0.000	1	126.9160	0.000	1	126.9597	0.094	9	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	127.1150	0.000	1	127.1150	0.000	1	126.9597	0.094	9	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6913	0.035	3	126.6913	0.001	3	126.9597	0.094	9	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO){2|C<3>}	H(C[5a]C[5a,6]C[5a])	127.2673	0.294	3	127.2673	0.087	3	126.9597	0.094	9	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<3>,1|S<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	123.7725	0.094	2	123.8067	0.008	3	123.8067	0.008	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]S)(H){1|C<4>,1|H<1>,1|N<4>,1|S<4>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SNOO){1|C<4>,1|S<4>}	H(C[5a]C[5a,6]C[5a])	123.8750	0.000	1	123.8067	0.008	3	123.8067	0.008	3	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]S[5a]Si)(H){1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(S[5a]C[5a,6])(SiC3){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.1890	0.031	2	123.1890	0.001	2	123.1890	0.001	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	128.0920	0.016	2	128.0920	0.000	2	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CF3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.5607	0.206	3	127.5607	0.043	3	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.5440	0.000	1	127.5440	0.000	1	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CC3){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.1968	0.163	5	127.1968	0.026	5	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	127.8050	0.048	2	127.1112	0.117	24	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.0481	0.280	22	127.1112	0.117	24	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]O[6a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	129.0160	0.455	2	129.0160	0.207	2	127.3269	0.316	37	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]2H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3600	0.000	1	126.3600	0.000	1	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4960	0.033	2	126.4960	0.001	2	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7975	0.018	2	126.7578	0.039	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.0460	0.000	1	126.7578	0.039	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5740	0.007	2	126.7578	0.039	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8007	0.259	3	126.8007	0.067	3	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1770	0.000	1	126.1770	0.000	1	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3854	0.208	5	126.3854	0.043	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4710	0.000	1	126.4940	0.017	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5295	0.251	2	126.4940	0.017	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4700	0.041	2	126.4940	0.017	5	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4510	0.000	1	126.4510	0.000	1	126.5464	0.058	23	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[3]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]O[5a]C[3])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[3]C[3]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]O[5a]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[3]C[3]2H){2|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3340	0.000	1	126.3340	0.000	1	126.3340	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2C){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6350	0.000	1	126.6350	0.000	1	126.4990	0.037	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(C[5]C[5]2H){1|O<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3630	0.000	1	126.3630	0.000	1	126.4990	0.037	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|B<3>,1|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.6262	0.081	4	122.6262	0.007	4	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]B[6a,6a]C[5a,6a])(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|B<3>,1|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.5835	0.062	2	122.5835	0.004	2	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2555	0.155	2	123.3727	0.014	8	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4790	0.011	2	123.3727	0.014	8	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3782	0.084	4	123.3727	0.014	8	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3486	0.112	5	123.3247	0.112	22	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3176	0.379	17	123.3247	0.112	22	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4920	0.000	1	123.4920	0.000	1	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	123.1735	0.250	2	123.1735	0.062	2	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.1927	0.467	9	123.2073	0.196	10	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	123.3390	0.000	1	123.2073	0.196	10	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.5060	0.335	2	123.5060	0.112	2	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1134	0.467	8	124.1134	0.218	8	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.9567	0.603	6	123.9567	0.364	6	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.0750	0.173	2	123.7627	0.717	6	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1065	0.843	4	123.7627	0.717	6	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.6500	0.000	1	124.6500	0.000	1	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	123.3777	0.125	4	123.3777	0.016	4	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a,6a])(C[5a]S[5a]C)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	123.3430	0.290	2	123.3430	0.084	2	123.4460	0.311	78	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C[3]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[3])(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[3]C[3]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[3])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(C[3]C[3]2H){1|Cl<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.6140	0.000	1	124.6140	0.000	1	124.6140	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PC[6]2B)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]P)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(PC[6]2B){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7805	0.199	2	122.7805	0.039	2	122.7805	0.039	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.6230	0.309	4	122.6230	0.095	4	122.6870	0.063	10	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7965	0.032	2	122.7965	0.001	2	122.6870	0.063	10	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.7760	0.000	1	122.7760	0.000	1	122.6870	0.063	10	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.6000	0.445	2	122.6697	0.114	3	122.6870	0.063	10	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]Si)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.8090	0.000	1	122.6697	0.114	3	122.6870	0.063	10	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	128.5405	0.193	2	128.2020	0.362	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<3>}	H(C[5a]C[5a]2)	127.5250	0.000	1	128.2020	0.362	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	120.2410	0.000	1	125.6498	9.435	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	H(C[5a]C[5a]2)	127.0020	0.624	4	125.6498	9.435	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.7030	0.000	1	127.1523	0.441	6	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	H(C[5a]C[5a]2)	127.2422	0.701	5	127.1523	0.441	6	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.7780	0.000	1	127.4615	0.159	24	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0970	0.585	2	127.4615	0.159	24	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	128.3940	0.000	1	127.4615	0.159	24	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<3>}	H(C[5a]C[5a]2)	127.4355	0.330	20	127.4615	0.159	24	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<3>}	H(C[5a]C[5a]2)	127.1400	0.000	1	126.8576	0.068	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1035	0.527	2	126.8576	0.068	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.8280	0.000	1	126.8576	0.068	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3070	0.000	1	126.8576	0.068	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	H(C[5a]C[5a]2)	126.8360	0.112	9	126.8576	0.068	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC3){1|C<3>}	H(C[5a]C[5a]2)	127.6120	0.000	1	127.6120	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH){1|C<3>}	H(C[5a]C[5a]2)	127.2000	0.000	1	127.2000	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.8410	0.180	3	127.8410	0.032	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH){1|C<3>}	H(C[5a]C[5a]2)	127.4440	0.000	1	127.4440	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	127.9260	0.000	1	127.9260	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3572	0.215	8	127.5292	0.140	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.2275	0.059	2	127.5292	0.140	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Pd<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|H<1>}	H(C[5a]C[5a]2)	128.0240	0.181	4	127.5292	0.140	14	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.6600	0.282	3	127.2504	0.193	8	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2233	0.053	3	127.2504	0.193	8	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6765	0.153	2	127.2504	0.193	8	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4280	0.000	1	126.3285	1.622	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|H<1>}	H(C[5a]C[5a]2)	127.2290	0.000	1	126.3285	1.622	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H){2|H<1>}	H(C[5a]C[5a]2)	127.4080	0.000	1	127.4080	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3780	0.033	2	127.3780	0.001	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	128.3820	0.099	2	127.9773	0.496	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1680	0.000	1	127.9773	0.496	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3643	0.307	3	127.1535	0.042	16	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0943	0.164	11	127.1535	0.042	16	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.1630	0.020	2	127.1535	0.042	16	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN3){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.6860	0.000	1	127.6860	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	127.1230	0.028	2	127.3079	0.178	25	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	127.3430	0.467	20	127.3079	0.178	25	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.1970	0.053	3	127.3079	0.178	25	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	126.9323	0.098	3	127.0320	0.039	15	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	127.0289	0.197	11	127.0320	0.039	15	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	127.3650	0.000	1	127.0320	0.039	15	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	128.4255	0.374	2	128.4255	0.140	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	128.3260	0.040	2	128.3260	0.002	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	127.5702	0.328	5	127.5702	0.108	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN){1|C<4>}	H(C[5a]C[5a]2)	127.8555	0.211	2	127.8555	0.045	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH){1|C<4>}	H(C[5a]C[5a]2)	128.0627	1.388	3	128.0627	1.926	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO){1|C<4>}	H(C[5a]C[5a]2)	127.6760	0.000	1	127.6760	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH){1|C<4>}	H(C[5a]C[5a]2)	128.0770	0.000	1	128.0770	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.9515	0.194	2	127.7796	0.213	8	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.7223	0.524	6	127.7796	0.213	8	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<3>,1|C<4>}	H(C[5a]C[5a]2)	127.4220	0.000	1	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	126.9160	0.000	1	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0855	0.064	4	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){2|C<4>}	H(C[5a]C[5a]2)	126.6118	0.158	10	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8779	0.591	8	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|C<4>,1|P<3>}	H(C[5a]C[5a]2)	126.6035	0.110	2	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pd<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Pd<4>,1|C<4>}	H(C[5a]C[5a]2)	126.8650	0.000	1	126.6627	0.197	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCF){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.9451	0.315	7	127.9451	0.099	7	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.4180	0.894	7	127.4180	0.799	7	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.5130	0.000	1	126.7676	1.878	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.0450	0.000	1	126.7676	1.878	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7600	1.919	3	126.7676	1.878	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5760	0.000	1	127.5760	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.0773	0.298	3	127.0773	0.089	3	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.9167	0.636	3	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.1670	0.000	1	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){2|C<4>}	H(C[5a]C[5a]2)	127.6085	0.125	2	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.9330	0.000	1	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<4>}	H(C[5a]C[5a]2)	128.2320	0.000	1	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ru<9>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Ru<9>,1|C<4>}	H(C[5a]C[5a]2)	128.4520	0.202	2	127.9203	0.254	10	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.4540	0.000	1	127.4540	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.0462	0.537	25	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4957	0.438	65	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	H(C[5a]C[5a]2)	127.0240	0.129	3	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<4>}	H(C[5a]C[5a]2)	126.9383	0.760	90	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Co<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<4>,1|C<4>}	H(C[5a]C[5a]2)	129.3870	0.000	1	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Co<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	127.3910	0.088	2	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cr<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cr<6>,1|C<4>}	H(C[5a]C[5a]2)	126.6725	0.192	2	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cu<5>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cu<5>,1|C<4>}	H(C[5a]C[5a]2)	126.8840	0.000	1	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Fe<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	127.6125	0.170	4	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9611	0.684	9	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Mo<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Mo<6>,1|C<4>}	H(C[5a]C[5a]2)	127.1895	0.141	2	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ni<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ni<6>,1|C<4>}	H(C[5a]C[5a]2)	125.4840	0.000	1	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<3>}	H(C[5a]C[5a]2)	127.6933	0.908	7	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	126.8606	0.978	14	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Pt<4>,1|C<4>}	H(C[5a]C[5a]2)	127.0957	0.676	4	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ru<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ru<6>,1|C<4>}	H(C[5a]C[5a]2)	126.6050	0.000	1	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|S<4>}	H(C[5a]C[5a]2)	126.1890	0.571	2	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<4>,1|C<4>}	H(C[5a]C[5a]2)	126.5999	0.261	25	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Si<5>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<5>,1|C<4>}	H(C[5a]C[5a]2)	126.6747	0.118	6	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|W<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|W<6>}	H(C[5a]C[5a]2)	127.1720	0.390	2	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Zn<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Zn<4>,1|C<4>}	H(C[5a]C[5a]2)	126.1740	0.000	1	126.8318	0.472	267	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN){2|C<4>}	H(C[5a]C[5a]2)	127.1170	0.045	2	127.1170	0.002	2	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.5780	0.000	1	127.5780	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.7580	0.037	2	128.1725	0.230	4	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Pt<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	128.5870	0.040	2	128.1725	0.230	4	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	127.2880	0.000	1	126.6554	0.171	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4623	0.291	3	126.6554	0.171	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6020	0.000	1	126.6554	0.171	5	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC3){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	127.2590	0.000	1	127.2590	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]2)	127.6860	0.000	1	127.6860	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cu<3>,1|C<3>}	H(C[5a]C[5a]2)	128.2970	0.000	1	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	128.0405	0.057	2	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	128.4828	0.182	5	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Os<6>,1|C<3>}	H(C[5a]C[5a]2)	128.2867	0.171	7	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	128.8455	0.111	2	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CF3){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	128.4220	0.172	10	128.3967	0.053	27	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.9180	0.000	1	126.9180	0.000	1	127.1175	0.642	540	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]S[5a])(SC[6a]OO){1|C<3>}	H(C[5a]C[5a]2)	125.3280	0.000	1	125.3280	0.000	1	125.3280	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6340	0.000	1	126.6340	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4555	0.047	2	126.4555	0.002	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|C<4>}	H(C[5a]C[5a]2)	125.9525	0.050	2	125.9525	0.003	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){2|C<4>}	H(C[5a]C[5a]2)	125.5680	0.000	1	125.5680	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]BH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]BH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8670	0.000	1	125.8670	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2450	0.000	1	126.4215	0.062	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5980	0.000	1	126.4215	0.062	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.7580	0.000	1	126.7580	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CF3){2|C<3>}	H(C[5a]C[5a]2)	125.9975	4.487	2	125.5150	7.126	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CF3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.0325	0.564	2	125.5150	7.126	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.4417	0.768	11	125.8566	0.732	17	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<2>,1|N<2>}	H(C[5a]C[5a]2)	126.4780	0.000	1	125.8566	0.732	17	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(C[5a]C[5a]2)	126.6450	0.324	5	125.8566	0.732	17	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.5075	0.515	2	125.5075	0.266	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){2|C<3>}	H(C[5a]C[5a]2)	126.1030	0.000	1	126.1030	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2050	0.000	1	126.2050	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6660	0.000	1	126.6660	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.7420	0.000	1	126.7420	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9490	0.000	1	125.8950	1.315	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(C[5a]C[5a]2)	125.7193	1.149	6	125.8950	1.315	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5662	0.116	5	126.5677	0.034	11	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5048	0.233	4	126.5677	0.034	11	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){2|H<1>}	H(C[5a]C[5a]2)	126.6975	0.278	2	126.5677	0.034	11	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5439	0.248	16	126.5035	0.069	22	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	H(C[5a]C[5a]2)	126.3957	0.296	6	126.5035	0.069	22	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.4133	0.534	4	126.3676	1.292	23	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6794	0.316	5	126.3676	1.292	23	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.9223	2.937	3	126.3676	1.292	23	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(C[5a]C[5a]2)	126.6035	0.505	11	126.3676	1.292	23	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS){2|H<1>}	H(C[5a]C[5a]2)	125.9920	0.000	1	125.9920	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO){2|H<1>}	H(C[5a]C[5a]2)	126.5700	0.000	1	126.5700	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7060	0.000	1	126.7060	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1970	0.000	1	126.1970	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	H(C[5a]C[5a]2)	126.2720	0.677	2	126.2720	0.459	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	126.5810	0.274	2	126.4103	0.296	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	H(C[5a]C[5a]2)	126.2395	0.835	2	126.4103	0.296	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H){2|H<1>}	H(C[5a]C[5a]2)	127.3525	0.091	2	127.3525	0.008	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7876	1.682	9	126.0689	1.134	31	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2169	0.730	20	126.0689	1.134	31	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Se<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]CC){1|Se<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8545	0.186	2	126.0689	1.134	31	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO){2|H<1>}	H(C[5a]C[5a]2)	127.2860	0.768	2	127.2860	0.590	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH){2|H<1>}	H(C[5a]C[5a]2)	126.4440	0.078	5	126.4440	0.006	5	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2005	0.177	2	126.4160	0.065	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6038	0.083	4	126.4160	0.065	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){2|H<1>}	H(C[5a]C[5a]2)	126.0960	0.000	1	126.4160	0.065	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.8270	2.442	2	124.8270	5.965	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CN){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.9460	0.000	1	126.9460	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6430	0.000	1	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3175	0.348	34	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2172	0.709	40	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){2|H<1>}	H(C[5a]C[5a]2)	126.5540	0.000	1	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	128.3460	0.000	1	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.4240	0.204	4	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6570	0.000	1	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<5>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|Si<5>,1|H<1>}	H(C[5a]C[5a]2)	126.3895	0.218	2	126.3114	0.344	84	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5633	0.115	3	126.3804	1.334	86	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4953	0.132	3	126.3804	1.334	86	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(C[5a]C[5a]2)	126.3627	1.219	77	126.3804	1.334	86	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|I<1>}	H(C[5a]C[5a]2)	126.7540	0.000	1	126.3804	1.334	86	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.4270	0.000	2	126.3804	1.334	86	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7388	0.528	6	126.6297	0.188	10	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5055	0.005	2	126.6297	0.188	10	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){2|H<1>}	H(C[5a]C[5a]2)	126.4265	0.334	2	126.6297	0.188	10	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6770	0.017	2	126.6474	0.005	5	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){2|H<1>}	H(C[5a]C[5a]2)	126.6277	0.093	3	126.6474	0.005	5	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP){2|H<1>}	H(C[5a]C[5a]2)	126.9200	0.000	1	126.9200	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNOV)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CNOV){2|H<1>}	H(C[5a]C[5a]2)	126.7700	0.000	1	126.7700	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH){2|H<1>}	H(C[5a]C[5a]2)	126.9320	0.000	1	126.9320	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3263	0.225	3	126.4957	0.063	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH){2|H<1>}	H(C[5a]C[5a]2)	126.6227	0.203	4	126.4957	0.063	7	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5a]HH){2|H<1>}	H(C[5a]C[5a]2)	126.6695	0.247	2	126.6695	0.061	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8010	0.000	1	126.5595	0.117	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){2|H<1>}	H(C[5a]C[5a]2)	126.3180	0.000	1	126.5595	0.117	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	H(C[5a]C[5a]2)	127.1100	1.050	3	127.1100	1.103	3	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6a]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3170	0.000	1	126.3170	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CRuOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CRuOO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6891	0.334	8	126.6891	0.112	8	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.7670	0.000	1	126.7670	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<3>}	H(C[5a]C[5a]2)	128.0120	0.000	1	128.0120	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(C[5a]C[5a]2)	127.3590	0.000	1	127.3590	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]2)	127.5503	0.144	6	127.5503	0.021	6	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|S<4>}	H(C[5a]C[5a]2)	126.2655	2.323	2	126.2655	5.396	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	126.8390	0.000	1	126.8390	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH){1|C<3>}	H(C[5a]C[5a]2)	128.6200	0.000	1	128.6200	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(C[5a]C[5a]2)	127.5397	0.417	4	127.5397	0.174	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(C[5a]C[5a]2)	124.4193	3.970	3	124.4193	15.760	3	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]2)	127.3942	0.233	4	127.3942	0.054	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5a]HH){1|C<3>}	H(C[5a]C[5a]2)	127.4690	0.000	1	127.4690	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(C[5a]C[5a]2)	127.6836	0.174	5	127.5369	0.130	10	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	H(C[5a]C[5a]2)	127.3902	0.457	5	127.5369	0.130	10	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CF3){1|C<4>}	H(C[5a]C[5a]2)	127.7535	0.141	2	127.7535	0.020	2	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<3>}	H(C[5a]C[5a]2)	128.8035	1.595	2	127.4420	2.884	5	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.5343	1.186	3	127.4420	2.884	5	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]2)	127.7990	0.000	1	127.6930	0.066	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<4>}	H(C[5a]C[5a]2)	127.6577	0.302	3	127.6930	0.066	4	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5]HH){1|C<3>}	H(C[5a]C[5a]2)	127.7610	0.000	1	127.7610	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CC3){1|N<3>}	H(C[5a]C[5a]2)	128.1570	0.000	1	128.1570	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|N<2>}	H(C[5a]C[5a]2)	127.2137	0.249	6	127.4372	0.195	30	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.4931	0.465	24	127.4372	0.195	30	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]O[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.8340	0.000	1	127.8340	0.000	1	126.5165	1.000	450	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2C){2|H<1>}	H(C[5a]C[5a]2)	126.9350	0.114	3	126.9350	0.013	3	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Mo)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Mo){2|H<1>}	H(C[5a]C[5a]2)	126.4780	0.275	3	126.4780	0.076	3	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2O){2|H<1>}	H(C[5a]C[5a]2)	127.0863	0.526	3	127.0863	0.277	3	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Pd)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Pd){2|H<1>}	H(C[5a]C[5a]2)	126.1650	0.000	1	126.1650	0.000	1	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Rh)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]2Rh){2|H<1>}	H(C[5a]C[5a]2)	126.1300	0.533	3	126.1300	0.284	3	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]Ru2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PC[5a]Ru2){2|H<1>}	H(C[5a]C[5a]2)	126.4527	1.257	12	126.4527	1.579	12	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PRu3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(PRu3){2|H<1>}	H(C[5a]C[5a]2)	126.4980	0.000	1	126.4980	0.000	1	126.5378	0.831	26	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	H(C[5a]C[5a]2)	128.1240	0.000	1	128.1240	0.000	1	128.2615	0.038	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(SFOO){1|C<3>}	H(C[5a]C[5a]2)	128.3990	0.000	1	128.3990	0.000	1	128.2615	0.038	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiC[5]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0780	0.000	1	126.0780	0.000	1	126.0780	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:As-4:	C[5a]-3:	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(AsC[5a]2O){2|H<1>}	H(C[5a]C[5a]2)	124.2890	0.021	2	124.2890	0.000	2	124.2890	0.000	2	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6]OO){2|H<1>}	H(C[5a]C[5a]2)	122.8710	0.256	2	122.8710	0.066	2	122.8616	0.908	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BC[6a]2F){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	122.3400	0.086	4	122.3400	0.007	4	122.8616	0.908	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BRuHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(BRuHH){2|H<1>}	H(C[5a]C[5a]2)	124.9290	0.000	1	124.9290	0.000	1	122.8616	0.908	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	122.6950	0.000	1	122.6950	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.7875	0.293	10	122.8811	0.063	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9701	0.261	12	122.8811	0.063	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9160	0.183	4	122.8811	0.063	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.7780	0.171	4	122.8811	0.063	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9520	0.099	2	122.8811	0.063	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	122.4580	0.000	1	122.1915	0.142	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<4>,1|C<3>}	H(C[5a]C[5a]2)	121.9250	0.000	1	122.1915	0.142	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|C<4>}	H(C[5a]C[5a]2)	124.3030	0.000	1	124.3030	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	121.1730	0.000	1	122.7846	0.460	13	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	122.9189	0.496	12	122.7846	0.460	13	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.8325	0.160	6	122.9940	0.072	71	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	122.6363	0.112	3	122.9940	0.072	71	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(C[5a]C[5a]2)	123.5351	0.460	7	122.9940	0.072	71	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	122.9622	0.133	55	122.9940	0.072	71	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){2|C<4>}	H(C[5a]C[5a]2)	123.1640	0.000	1	123.1640	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9777	0.482	34	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.8957	0.102	3	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.6560	0.000	1	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9842	0.395	32	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.8323	0.301	7	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|Si<4>,1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.7205	0.043	2	122.9537	0.172	79	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.7896	0.263	5	122.7896	0.069	5	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.1645	0.042	2	123.1645	0.002	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){2|C<4>}	H(C[5a]C[5a]2)	122.8765	0.212	4	122.7733	1.223	8	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.6900	2.886	2	122.7733	1.223	8	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){2|C<4>}	H(C[5a]C[5a]2)	122.6500	0.099	2	122.7733	1.223	8	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.8036	0.286	5	122.8036	0.082	5	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.3530	0.000	1	122.6414	0.736	11	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	123.2360	0.000	1	122.6414	0.736	11	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.9962	0.189	5	122.6414	0.736	11	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	121.8713	1.058	4	122.6414	0.736	11	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	121.6480	0.000	1	122.8274	0.645	5	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1223	0.529	4	122.8274	0.645	5	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5660	0.000	1	124.3000	0.419	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	H(C[5a]C[5a]2)	124.6670	0.175	2	124.3000	0.419	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.1830	0.000	1	123.1830	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.0110	0.409	3	123.6904	1.655	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1168	0.317	17	123.6904	1.655	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	H(C[5a]C[5a]2)	124.6729	1.674	12	123.6904	1.655	32	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){2|H<1>}	H(C[5a]C[5a]2)	123.8770	0.000	1	123.3155	0.631	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	122.7540	0.000	1	123.3155	0.631	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.9200	0.000	1	124.7485	2.350	8	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(C[5a]C[5a]2)	124.7240	1.654	7	124.7485	2.350	8	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	H(C[5a]C[5a]2)	120.9475	3.986	2	120.9475	15.888	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	H(C[5a]C[5a]2)	125.8792	3.215	4	125.8792	10.338	4	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO){2|H<1>}	H(C[5a]C[5a]2)	123.9870	0.000	1	123.9870	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	H(C[5a]C[5a]2)	124.2620	1.164	4	124.2620	1.354	4	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN){2|H<1>}	H(C[5a]C[5a]2)	124.3080	0.000	1	124.3080	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4343	0.276	6	123.3876	0.053	9	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]2C){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2940	0.043	3	123.3876	0.053	9	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.0100	0.170	2	123.2176	0.344	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1433	0.394	47	123.2176	0.344	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CC){2|H<1>}	H(C[5a]C[5a]2)	125.1710	1.434	2	123.2176	0.344	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]CN){2|H<1>}	H(C[5a]C[5a]2)	123.3120	0.000	1	123.3120	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH){2|H<1>}	H(C[5a]C[5a]2)	125.0662	2.022	9	125.0662	4.090	9	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH){2|H<1>}	H(C[5a]C[5a]2)	128.6730	0.000	1	128.6730	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H){2|H<1>}	H(C[5a]C[5a]2)	124.4250	0.000	1	124.4250	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O){2|H<1>}	H(C[5a]C[5a]2)	126.0195	2.856	2	126.0195	8.157	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	H(C[5a]C[5a]2)	124.1070	1.269	3	124.1070	1.609	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO){2|H<1>}	H(C[5a]C[5a]2)	124.2055	1.098	2	124.2055	1.206	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CDyCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CDyCO){2|H<1>}	H(C[5a]C[5a]2)	127.5877	1.706	3	127.5877	2.912	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1798	0.380	35	123.1500	0.120	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1581	0.200	11	123.1500	0.120	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	122.8470	0.306	4	123.1500	0.120	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	123.2290	0.000	1	123.1500	0.120	51	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.4710	0.000	1	124.9798	3.370	37	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5180	0.204	6	124.9798	3.370	37	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(C[5a]C[5a]2)	125.3224	1.880	30	124.9798	3.370	37	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3380	0.000	1	123.3780	0.004	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.3980	0.075	2	123.3780	0.004	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2420	0.378	2	123.9690	1.657	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){2|H<1>}	H(C[5a]C[5a]2)	125.4230	0.000	1	123.9690	1.657	3	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH){2|H<1>}	H(C[5a]C[5a]2)	124.3450	0.000	1	124.3450	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4920	0.000	1	124.2132	0.516	6	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	H(C[5a]C[5a]2)	124.3574	0.699	5	124.2132	0.516	6	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH){2|H<1>}	H(C[5a]C[5a]2)	123.6080	0.000	1	123.6080	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COOU)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(COOU){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	123.4107	0.424	6	123.4107	0.180	6	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	123.0980	0.000	1	122.8980	0.080	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRu2C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.6980	0.000	1	122.8980	0.080	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	123.4200	0.000	1	123.1785	0.117	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9370	0.000	1	123.1785	0.117	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CRuCS){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	122.3650	0.000	1	122.3650	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|P<4>}	H(C[5a]C[5a]2)	122.8905	0.247	2	122.8905	0.061	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	123.1910	0.577	2	123.1910	0.333	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CC){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	123.2380	0.000	1	123.2380	0.000	1	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	122.3880	0.263	2	122.3880	0.069	2	123.3983	1.454	496	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Ge-4:	C[5a]-3:	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|Ge<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeC[5a]CC){1|Ge<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1005	0.158	4	123.1005	0.025	4	123.0430	0.027	6	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Ge-4:	C[5a]-3:	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeGeCC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(GeGeCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9280	0.144	2	122.9280	0.021	2	123.0430	0.027	6	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4553	0.541	3	123.7345	0.831	6	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCCW){2|H<1>}	H(C[5a]C[5a]2)	124.0137	1.245	3	123.7345	0.831	6	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PCHO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.4180	0.000	1	123.4180	0.000	1	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2Cl){2|H<1>}	H(C[5a]C[5a]2)	124.3873	0.339	3	124.3873	0.115	3	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2O){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.1203	0.463	3	123.1203	0.214	3	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2W)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]2W){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.3436	0.276	8	123.3436	0.076	8	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]3){2|H<1>}	H(C[5a]C[5a]2)	126.3607	2.152	4	126.3607	4.631	4	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]Ru2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[5a]Ru2){2|H<1>}	H(C[5a]C[5a]2)	125.4035	0.637	2	125.4035	0.406	2	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4305	0.218	2	123.4305	0.048	2	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2S){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	123.8550	0.000	1	123.8550	0.000	1	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2Se)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PC[6a]2Se){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2930	0.160	2	123.2930	0.026	2	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PO3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.4425	0.289	2	123.4425	0.084	2	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPdCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPdCO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.3390	0.320	2	123.3390	0.102	2	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPtCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PPtCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.2160	0.000	1	123.2160	0.000	1	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PSeOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(PSeOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.1700	0.000	1	123.1700	0.000	1	123.9105	1.548	38	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|Br<1>}	H(C[5a]C[5a]2)	129.5500	4.131	2	129.5500	17.064	2	125.3839	9.255	8	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.6527	0.298	3	124.0480	0.338	5	125.3839	9.255	8	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SNOO){2|H<1>}	H(C[5a]C[5a]2)	124.6410	0.017	2	124.0480	0.338	5	125.3839	9.255	8	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SO3){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	123.7310	0.000	1	123.7310	0.000	1	125.3839	9.255	8	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Bi<3>,1|C<3>}	H(C[5a]C[5a]2)	122.0675	0.421	2	122.0675	0.177	2	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	123.3046	0.163	8	123.3046	0.027	8	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	122.8760	0.000	1	122.8760	0.000	1	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pt)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC[6a]2C){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	122.4380	0.000	1	122.4380	0.000	1	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a]Sn)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Sn)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|Sn<4>,1|C<3>}	H(C[5a]C[5a]2)	122.2285	0.797	2	122.2285	0.635	2	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	122.0917	0.127	3	122.3893	0.090	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.7250	0.000	1	122.3893	0.090	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){2|C<3>}	H(C[5a]C[5a]2)	122.4291	0.291	14	122.3893	0.090	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|C<4>}	H(C[5a]C[5a]2)	122.5365	0.239	4	122.5365	0.057	4	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	123.0235	0.060	2	122.7756	0.069	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|B<4>,1|H<1>}	H(C[5a]C[5a]2)	122.7240	0.000	1	122.7756	0.069	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.7459	0.272	15	122.7756	0.069	18	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiCCO){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	123.0445	0.189	2	123.0445	0.036	2	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSi3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.6950	0.129	2	122.6950	0.017	2	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9290	0.000	1	122.8901	0.025	7	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:Si-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(SiSiCC){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	122.8837	0.171	6	122.8901	0.025	7	122.6949	0.169	65	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]B)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3){1|B<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.3275	2.174	11	127.3275	4.726	11	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.3420	0.000	2	128.3918	10.494	13	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|Ir<8>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|Ir<8>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.8910	0.000	1	128.3918	10.494	13	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|P<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|P<4>}	H(C[5a]C[5a]N[5a])	128.0874	3.337	8	128.3918	10.494	13	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|S<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|C<4>,1|S<3>}	H(C[5a]C[5a]N[5a])	132.4095	2.067	2	128.3918	10.494	13	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0700	0.000	1	128.3923	10.375	6	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	128.6568	3.528	5	128.3923	10.375	6	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC3){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.4380	0.332	2	126.4380	0.110	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|F<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|F<1>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6630	0.000	1	127.5313	12.289	19	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	H(C[5a]C[5a]N[5a])	127.5795	3.601	18	127.5313	12.289	19	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H){2|H<1>}	H(C[5a]C[5a]N[5a])	126.7960	0.000	1	126.7960	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.1330	0.000	1	127.1330	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9930	0.000	1	126.9930	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO){2|H<1>}	H(C[5a]C[5a]N[5a])	126.9830	0.000	1	126.9830	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	H(C[5a]C[5a]N[5a])	127.0975	0.425	2	127.0975	0.181	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3560	0.000	1	127.3560	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<2>}	H(C[5a]C[5a]N[5a])	127.4820	0.000	1	127.4418	0.331	31	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.4404	0.585	30	127.4418	0.331	31	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3245	0.296	2	127.3245	0.088	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.0040	0.000	1	130.0520	18.581	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	133.1000	0.000	1	130.0520	18.581	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3){1|C<4>}	H(C[5a]C[5a]N[5a])	127.9857	0.067	4	127.9857	0.004	4	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3866	0.240	23	127.3866	0.058	23	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3940	0.000	1	128.0682	2.967	38	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(C[5a]C[5a]N[5a])	128.0864	1.742	37	128.0682	2.967	38	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS){1|C<4>}	H(C[5a]C[5a]N[5a])	127.7670	0.000	1	127.7670	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	126.5520	2.559	7	126.5520	6.549	7	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]CC){1|C<4>}	H(C[5a]C[5a]N[5a])	127.5224	0.489	5	127.5224	0.239	5	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	128.5479	2.556	12	128.5479	6.532	12	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.2973	0.249	3	127.2973	0.062	3	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	130.0037	2.872	4	130.0037	8.250	4	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|S<4>}	H(C[5a]C[5a]N[5a])	126.6810	0.000	1	126.6810	0.000	1	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	H(C[5a]C[5a]N[5a])	127.5375	0.083	2	127.5375	0.007	2	127.7556	4.177	193	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(PC[6a]2Au)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(PC[6a]2Au){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.9840	0.000	1	126.9840	0.000	1	127.3400	0.072	4	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2O){1|C<4>}	H(C[5a]C[5a]N[5a])	127.6360	0.000	1	127.6360	0.000	1	127.3400	0.072	4	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]CO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3900	0.000	1	127.3900	0.000	1	127.3400	0.072	4	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PPdCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PPdCC){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3500	0.000	1	127.3500	0.000	1	127.3400	0.072	4	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SC[6a]OO){1|C<4>}	H(C[5a]C[5a]N[5a])	128.2940	0.000	1	128.2940	0.000	1	128.2940	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	H(C[5a]N[5a,5a]C[5a])	127.2020	0.000	1	127.2020	0.000	1	127.2020	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3){1|C<3>,1|N<3>}	H(C[5a]N[5a,6]C[5a])	127.0130	0.000	1	127.0130	0.000	1	127.0130	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.6940	0.000	1	126.8830	0.071	2	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CC3){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.0720	0.000	1	126.8830	0.071	2	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.0900	0.000	1	127.0900	0.000	1	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.0743	0.160	3	127.0743	0.026	3	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.4200	0.000	1	126.4200	0.000	1	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	127.1650	0.000	1	127.1650	0.000	1	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	126.9080	0.118	3	126.9080	0.014	3	126.9444	0.056	11	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	123.2640	0.000	1	123.2640	0.000	1	123.2640	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS){2|C<3>}	H(C[5a]C[5a]N[5a])	126.8500	0.000	1	126.8500	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.4455	0.134	2	127.4455	0.018	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.2845	0.030	2	127.2845	0.001	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.4562	0.094	4	127.4562	0.009	4	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.2380	0.000	1	127.2380	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.0190	0.000	1	127.0190	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CF3){1|C<3>}	H(C[5a]C[5a]N[5a])	127.5923	0.162	3	127.5923	0.026	3	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH){1|C<3>}	H(C[5a]C[5a]N[5a])	134.5340	3.404	2	134.5340	11.587	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	H(C[5a]C[5a]N[5a])	127.1343	0.250	6	127.1343	0.063	6	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(C[5a]C[5a]N[5a])	128.0722	2.068	16	128.0722	4.278	16	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3063	0.177	4	127.3063	0.031	4	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.8455	0.122	2	127.8455	0.015	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<3>}	H(C[5a]C[5a]N[5a])	127.6310	0.000	1	127.6310	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.9040	0.180	2	127.9040	0.032	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.5205	0.026	2	127.5205	0.001	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.6630	0.000	1	127.6630	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.7830	0.000	1	127.7830	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.6715	0.149	2	127.6715	0.022	2	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|H<1>,2|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3800	0.000	1	127.3800	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(C[5a]C[5a]N[5a])	127.2404	0.430	8	127.2404	0.185	8	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	H(C[5a]C[5a]N[5a])	127.8100	0.000	1	127.8100	0.000	1	127.8015	2.892	63	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PBCC){1|C<3>}	H(C[5a]C[5a]N[5a])	129.1807	3.435	3	129.1807	11.796	3	128.1164	4.964	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[5a]2W)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[5a]2W){1|C<3>}	H(C[5a]C[5a]N[5a])	127.2913	0.346	3	127.2913	0.120	3	128.1164	4.964	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:P-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(PC[6a]2B){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3990	0.000	1	127.3990	0.000	1	128.1164	4.964	7	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:S-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(SC[6a]OO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	132.6310	0.000	1	132.6310	0.000	1	132.6310	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:Si-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(SiC3){1|C<3>}	H(C[5a]C[5a]N[5a])	126.7850	0.000	1	126.7850	0.000	1	126.7850	0.000	1	125.6870	4.592	2187	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:2:5:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:Si-5:	C[5a]-3:	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiTiCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(SiTiCCN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9115	0.149	2	125.9115	0.022	2	125.9115	0.022	2	125.9115	0.022	2	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,2|C<3>}	C[5a](C[5,5a]N[5,5,5a]C[5,6])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6628	0.198	4	126.6628	0.039	4	126.7467	0.027	9	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,1|P<4>,2|C<4>}	C[5a](C[5,5a]N[5,5,5a]P[5])(C[5a]C[5,5a]H)(H){1|In<5>,1|N<3>,1|P<4>,2|C<4>}	H(C[5a]C[5,5a]C[5a])	126.8138	0.111	5	126.8138	0.012	5	126.7467	0.027	9	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4782	0.184	17	126.4907	0.313	27	126.4907	0.313	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<5>,2|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<5>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.5300	1.573	4	126.4907	0.313	27	126.4907	0.313	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<6>,2|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<6>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4998	0.173	6	126.4907	0.313	27	126.4907	0.313	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|O<2>,2|C<4>}	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	H(C[5a]C[5,5a]C[5a])	126.5600	0.000	1	126.9500	0.304	2	126.9500	0.304	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]Br)(H){1|Br<1>,1|O<2>,3|C<4>}	C[5a](C[5a]N[5,5a]Br)(C[5a]C[5,5a]H)(Br){2|C<4>}	H(C[5a]C[5,5a]C[5a])	127.3400	0.000	1	126.9500	0.304	2	126.9500	0.304	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)2(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)2(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3590	1.489	2	126.3590	2.218	2	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4990	0.000	1	126.4990	0.000	1	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H){4|C<3>}	H(C[5a]C[5,5a]C[5a])	126.4830	0.000	1	126.4830	0.000	1	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	126.5865	0.158	4	126.9145	0.705	6	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	127.5705	1.470	2	126.9145	0.705	6	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	126.9530	0.000	1	126.9530	0.000	1	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.8100	0.000	1	126.8100	0.000	1	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.6470	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.9025	0.240	2	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.8330	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.2440	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.9020	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.9980	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.7130	0.152	3	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.6180	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.7379	0.204	12	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<5>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7472	0.183	6	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<6>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<6>,1|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7527	0.098	7	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	129.3960	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.4510	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]C[5,5a]C[5a])	127.1960	0.000	1	126.8163	0.219	39	126.7997	0.295	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	124.9320	0.000	1	124.9320	0.000	1	124.9320	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8305	0.176	2	125.8766	0.220	19	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8100	0.000	1	125.8766	0.220	19	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.8866	0.511	16	125.8766	0.220	19	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.9561	0.134	7	126.9561	0.018	7	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){1|B<4>,1|N<2>}	H(C[5a]C[5a,5a]C[5a])	128.0010	0.000	1	128.0010	0.000	1	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|B<4>,1|N<2>}	H(C[5a]C[5a,5a]C[5a])	127.1930	0.000	1	127.1930	0.000	1	126.2694	0.524	28	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.9490	0.000	1	126.9490	0.000	1	127.3371	0.246	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	127.4018	0.510	6	127.4018	0.260	6	127.3371	0.246	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H)	H(C[5a]C[5a,6,6]C[5a])	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H){1|P<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H){1|C<4>,1|P<3>}	H(C[5a]C[5a,6,6]C[5a])	129.3240	2.887	3	129.3240	8.335	3	129.3240	8.335	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|Ge<5>,3|C<3>}	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|Ge<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9557	0.196	16	126.0902	0.379	26	126.0902	0.379	26	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<5>,3|C<3>}	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<5>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.9898	1.285	4	126.0902	0.379	26	126.0902	0.379	26	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(H){1|P<6>,3|C<3>}	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<6>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8488	0.128	6	126.0902	0.379	26	126.0902	0.379	26	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5859	0.135	8	126.3829	0.066	20	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4775	0.032	2	126.3829	0.066	20	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1495	0.163	6	126.3829	0.066	20	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2798	0.306	4	126.3829	0.066	20	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9189	0.140	7	126.0079	0.049	19	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2265	0.018	2	126.0079	0.049	19	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9773	0.291	6	126.0079	0.049	19	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6,6a])(C[5a]C[5a,6]H)(H){1|Si<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1003	0.224	4	126.0079	0.049	19	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.4083	0.056	4	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8767	0.203	87	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9245	0.086	4	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|H<1>,2|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1025	0.028	2	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|P<4>,2|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0820	0.013	2	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|H<1>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4175	0.021	2	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,1|P<4>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0860	0.020	2	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1696	0.319	9	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<6>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ga<6>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4776	0.125	11	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Ge<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7985	0.280	50	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|In<5>,1|C<4>,2|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|In<5>,1|C<4>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0906	0.280	7	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<5>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<5>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2553	1.657	8	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<6>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|P<6>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9116	0.253	14	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<6>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){1|Si<6>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0607	0.246	4	125.9338	0.180	206	125.9762	0.175	245	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|B<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5143	0.130	4	125.9012	0.761	5	125.9012	0.761	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	127.4490	0.000	1	125.9012	0.761	5	125.9012	0.761	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Br){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2490	0.000	1	126.2490	0.000	1	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	127.6000	0.000	1	126.9190	0.165	5	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7488	0.164	4	126.9190	0.165	5	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|B<4>,2|C<3>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6646	0.202	9	126.6178	0.059	16	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.5577	0.293	7	126.6178	0.059	16	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Br){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8085	0.009	2	126.8085	0.000	2	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1330	0.000	1	126.9363	0.070	3	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(H){1|Pd<4>,1|B<4>,2|C<3>}	C[5a](C[5a]N[5a,6]Pd)(C[5a]C[5a,6]H)(Br){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8380	0.286	2	126.9363	0.070	3	126.7094	0.093	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|B<4>,1|C<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(Cl){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.9100	0.017	2	126.9100	0.000	2	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Cl){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1140	0.000	1	127.1140	0.000	1	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(Cl){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7595	0.124	2	126.7595	0.015	2	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(Cl){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8432	0.208	8	126.8432	0.043	8	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,1|C<3>,1|O<2>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8605	0.291	4	126.7840	0.038	11	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){1|Cl<1>,1|B<4>,2|C<3>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5710	0.025	2	126.7840	0.038	11	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Cl)(H){2|Cl<1>,1|B<4>,1|C<3>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(Cl){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8080	0.050	5	126.7840	0.038	11	126.8260	0.036	24	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4240	0.000	1	126.4240	0.000	1	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3020	0.000	1	126.3020	0.000	1	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,4|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3110	0.000	1	126.3110	0.000	1	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2890	0.000	1	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2440	0.000	1	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	125.6550	0.000	1	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3210	0.000	1	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.4570	0.000	1	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0310	0.338	4	126.1211	0.099	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7020	0.000	1	126.3427	0.147	3	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3880	0.000	1	126.3427	0.147	3	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	125.9380	0.000	1	126.3427	0.147	3	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	127.1645	1.784	2	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3155	0.025	2	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3373	0.146	9	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3970	0.000	1	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3826	0.509	36	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2156	0.216	22	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3280	0.000	1	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3710	0.000	1	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.1110	0.000	1	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<2>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<2>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2605	0.074	2	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0484	0.085	8	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|O<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3570	0.085	2	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0720	0.000	1	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.4085	0.271	2	126.2915	0.198	90	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3702	0.135	27	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2182	0.230	21	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3952	0.130	29	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4716	0.205	20	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7533	0.591	3	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4483	0.091	3	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	130.7630	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3010	0.264	196	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5880	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6930	0.229	3	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3410	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.1886	0.084	5	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3970	0.000	2	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	125.9900	0.054	2	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3410	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2240	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4790	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.5292	0.051	8	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.4840	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.5140	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5525	0.089	6	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ga<6>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|Ga<6>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4758	0.131	12	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.4560	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2250	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|In<6>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|In<6>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3008	0.133	9	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2344	0.277	7	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0517	0.348	20	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7160	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2710	0.000	1	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.1605	0.182	2	126.3340	0.118	387	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8526	0.219	8	125.9212	0.084	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4700	0.000	1	125.9212	0.084	9	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8407	0.227	4	125.8407	0.051	4	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|S<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0857	0.609	3	126.2312	0.197	6	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3180	0.000	1	126.2312	0.197	6	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4060	0.332	2	126.2312	0.197	6	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|B<4>,2|C<3>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3076	0.580	5	126.2681	0.154	11	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2352	0.193	6	126.2681	0.154	11	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	126.4260	0.052	4	126.4260	0.003	4	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2350	0.055	2	126.1410	0.028	3	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9530	0.000	1	126.1410	0.028	3	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6570	0.000	1	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8570	0.310	2	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.1220	0.000	1	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0266	0.141	9	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3070	0.191	2	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8580	0.000	1	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|P<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<4>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.5290	0.000	1	126.1019	0.110	17	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1010	0.000	1	126.4354	0.046	21	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.4521	0.206	20	126.4354	0.046	21	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|C<4>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9462	0.192	4	126.0734	0.029	14	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0030	0.000	1	126.0734	0.029	14	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,2|C<3>}	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1377	0.143	9	126.0734	0.029	14	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9878	0.116	4	125.9878	0.013	4	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	125.8390	0.000	1	125.8390	0.000	1	126.2994	0.130	586	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	129.1080	0.000	1	127.2364	1.123	5	127.2364	1.123	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7685	0.193	4	127.2364	1.123	5	127.2364	1.123	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.4740	0.000	1	126.5670	0.017	2	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|H<1>,4|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.6600	0.000	1	126.5670	0.017	2	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2500	0.000	1	126.2500	0.000	1	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1030	0.000	1	126.1030	0.000	1	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	123.3450	0.000	1	123.3450	0.000	1	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.7161	0.235	22	126.7041	0.072	40	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.6894	0.309	18	126.7041	0.072	40	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.4761	0.191	20	126.4620	0.054	25	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6640	0.000	1	126.4620	0.054	25	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8010	0.000	1	126.4620	0.054	25	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	125.9975	0.042	2	126.4620	0.054	25	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.5670	0.000	1	126.4620	0.054	25	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.8067	0.428	4	126.7900	0.093	7	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.8050	0.000	1	126.7900	0.093	7	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.7540	0.000	1	126.7900	0.093	7	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.7440	0.000	1	126.7900	0.093	7	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|P<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	125.9325	3.157	8	125.9325	9.970	8	126.5122	1.065	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H){1|N<3>,2|C<3>,2|F<1>}	H(C[5a]C[5a,6]C[5a])	126.6300	0.000	1	126.6300	0.000	1	126.4895	0.039	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a](N[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3490	0.000	1	126.3490	0.000	1	126.4895	0.039	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1355	0.025	2	126.0160	0.043	3	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){2|C<3>,2|N<3>}	H(C[5a]C[5a,6]C[5a])	125.7770	0.000	1	126.0160	0.043	3	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.0200	0.000	1	126.1165	0.697	15	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3810	0.000	1	126.1165	0.697	15	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8377	1.569	4	126.1165	0.697	15	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3329	0.212	9	126.1165	0.697	15	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Cu)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]Cu)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.3633	0.308	3	127.3633	0.095	3	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Fe)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]Fe)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.1040	0.000	1	127.1040	0.000	1	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.8390	0.000	1	126.9345	0.018	2	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.0300	0.000	1	126.9345	0.018	2	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cl<1>,1|Si<4>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.7330	0.000	1	126.4747	0.028	11	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.4489	0.150	10	126.4747	0.028	11	126.4023	0.467	35	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|B<3>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|B<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4795	0.151	4	125.7822	0.475	5	125.7822	0.475	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6,6a]C[6a])(C[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9930	0.000	1	125.7822	0.475	5	125.7822	0.475	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2605	0.103	2	125.2605	0.011	2	125.2605	0.011	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]Br)(H){1|Br<1>,1|C<3>,1|N<3>,1|O<1>}	C[5a](C[5a]N[5a,6a]Br)(C[5a]C[5a,6a]H)(Br){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0763	0.704	4	127.0763	0.495	4	127.0763	0.495	4	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1200	0.034	2	126.1200	0.001	2	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)2(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0000	1.147	2	126.7557	0.396	6	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)2(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9285	0.175	2	126.7557	0.396	6	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)2(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5710	0.000	1	126.7557	0.396	6	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)2(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1060	0.000	1	126.7557	0.396	6	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.8410	0.000	1	126.8410	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1750	0.000	1	126.1750	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1520	0.000	1	126.1520	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6700	0.000	1	126.0319	0.292	7	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1957	0.208	3	126.0319	0.292	7	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3590	0.000	1	126.0319	0.292	7	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3035	0.086	2	126.0319	0.292	7	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4755	0.211	2	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2020	0.000	1	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5812	0.197	4	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4985	0.080	2	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9740	0.000	1	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3960	0.078	3	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2271	0.234	8	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4320	0.000	1	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3097	0.193	4	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1420	0.000	1	126.3803	0.077	27	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0190	0.000	1	126.0190	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8995	0.011	2	126.8995	0.000	2	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.2900	0.000	1	126.1175	0.060	2	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9450	0.000	1	126.1175	0.060	2	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9350	0.018	2	126.0748	0.037	5	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1680	0.201	3	126.0748	0.037	5	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0870	0.000	1	126.0870	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	125.9800	0.000	1	125.9800	0.000	1	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.9015	1.486	2	127.9015	2.207	2	126.3852	0.283	59	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7760	0.000	1	126.7760	0.000	1	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.0090	0.000	1	127.0090	0.000	1	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8980	0.000	1	126.8980	0.000	1	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9160	0.000	1	126.4730	0.234	3	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7120	0.000	1	126.4730	0.234	3	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7910	0.000	1	126.4730	0.234	3	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4757	0.479	10	126.4757	0.229	10	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.2750	0.655	2	124.2750	0.429	2	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1490	0.267	2	126.6067	0.089	12	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7150	0.126	4	126.6067	0.089	12	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3360	0.000	1	126.6067	0.089	12	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7574	0.228	5	126.6067	0.089	12	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Br<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3790	0.000	1	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.2980	0.000	1	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6300	0.088	2	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4089	0.329	18	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7040	0.022	3	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5572	0.130	4	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7320	0.000	1	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8762	0.170	28	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1393	0.277	4	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6990	0.000	1	126.1771	0.142	63	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5425	0.086	2	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7150	0.000	1	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6350	0.000	1	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.1822	0.580	4	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8829	1.089	7	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.6490	0.000	1	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.3830	0.000	1	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3860	0.000	1	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1245	0.309	2	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6003	0.319	6	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4904	1.026	40	126.5338	0.806	66	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.2120	0.139	2	126.3217	0.046	3	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5410	0.000	1	126.3217	0.046	3	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8243	0.338	3	126.5002	0.763	22	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4490	0.926	19	126.5002	0.763	22	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>,1|S<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.8860	0.238	2	125.9631	0.049	7	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>,1|S<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.2260	0.000	1	125.9631	0.049	7	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9360	0.228	4	125.9631	0.049	7	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.5450	0.000	1	126.3570	0.071	2	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.1690	0.000	1	126.3570	0.071	2	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.7435	0.091	2	126.7435	0.008	2	126.3743	0.505	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5115	0.301	2	126.5115	0.090	2	126.1699	0.161	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0620	0.000	1	125.8513	0.131	3	126.1699	0.161	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0590	0.000	1	125.8513	0.131	3	126.1699	0.161	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4330	0.000	1	125.8513	0.131	3	126.1699	0.161	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|C<4>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3060	0.198	2	126.3060	0.039	2	126.1699	0.161	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.8960	0.000	1	124.8960	0.000	1	124.8960	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.7790	0.052	2	126.7790	0.003	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<6>,1|H<1>,2|C<3>}	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H){1|C<6>,2|C<3>,4|B<6>}	H(C[5a]C[5a,6a]C[5a])	126.4780	0.310	2	126.4780	0.096	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Al<5>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8445	0.100	2	126.8445	0.010	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Au)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Au<2>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Au)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6040	0.000	1	126.6040	0.000	1	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.7670	0.000	1	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4610	0.000	1	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1870	0.000	1	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.7140	0.091	2	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|N<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.5180	0.000	1	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a,6a]C[5a])	126.6750	0.198	2	126.5889	0.044	8	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2320	0.159	3	126.2320	0.025	3	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3795	0.016	2	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3951	0.159	7	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0327	0.157	4	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4540	0.000	1	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.9450	0.000	1	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1923	0.211	6	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9700	0.355	2	126.3108	0.093	23	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ir<8>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1083	0.429	3	127.1083	0.184	3	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0450	0.042	2	126.0450	0.002	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2290	0.085	2	126.2290	0.007	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0467	0.295	6	127.0467	0.087	6	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.2020	0.000	1	127.0205	0.066	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8390	0.000	1	127.0205	0.066	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.9150	0.000	1	126.9150	0.000	1	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Rh<8>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.6420	0.000	1	127.6420	0.000	1	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ru<9>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6910	0.000	1	126.6910	0.000	1	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3711	0.128	26	126.3711	0.016	26	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]Ti)(C[5a]C[5a,6a]H)(H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ti<5>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ti)(C[5a]C[5a,6a]H)(H){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8815	0.052	2	126.8815	0.003	2	126.5082	0.134	87	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]I)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(I){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3130	0.000	1	126.3130	0.000	1	126.3130	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|O<1>,2|C<4>}	H(C[5a]C[5a]2)	125.7570	0.000	1	125.7570	0.000	1	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.5950	0.000	1	125.5950	0.000	1	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.8047	0.152	4	125.5958	0.256	6	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.1780	0.830	2	125.5958	0.256	6	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.5790	0.000	1	125.5790	0.000	1	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9510	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|B<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8055	0.056	2	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5a]2)	125.8040	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.3040	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	125.3870	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[5a]C[5a]2)	125.5880	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5030	0.210	3	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	H(C[5a]C[5a]2)	125.8620	0.119	13	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.4820	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<5>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3820	0.134	6	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<6>,1|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|Si<6>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3023	0.110	6	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	125.6550	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1280	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.2390	0.000	1	125.9736	0.152	39	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)2(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)2(H){2|C<3>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0785	0.887	2	126.0785	0.788	2	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H)	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H){4|C<3>}	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.1090	0.000	1	125.1090	0.000	1	125.8969	0.191	51	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	H(C[5a]C[5a]2)	125.2980	0.243	2	124.7618	0.229	18	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1560	0.000	1	124.7618	0.229	18	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	124.6641	0.460	15	124.7618	0.229	18	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){1|B<4>,1|N<2>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.1060	0.000	1	126.1060	0.000	1	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1361	0.106	7	126.1361	0.011	7	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|B<4>,1|N<2>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	125.7680	0.000	1	125.7680	0.000	1	125.2052	0.565	27	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H)	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H){1|C<4>,1|P<3>}	C[5a](C[5a,6,6]N[5a,6,6]C[3x6])(C[5a]C[5a]H)(H){1|P<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.3393	3.888	3	127.3393	15.118	3	127.3393	15.118	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C){1|B<4>,1|C<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5170	1.245	2	125.5170	1.549	2	125.5170	1.549	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,4|C<4>}	H(C[5a]C[5a]2)	125.8890	0.000	1	125.8890	0.000	1	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	129.2960	3.855	2	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	126.4305	0.111	2	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8056	0.243	10	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	126.0210	0.000	1	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.2622	0.349	36	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.0912	0.333	21	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	125.8610	0.000	1	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|O<1>,3|C<4>}	H(C[5a]C[5a]2)	125.6130	0.216	2	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.6450	0.000	1	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<2>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<2>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.2500	0.311	2	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.3179	0.180	8	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.1415	0.076	2	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8840	0.000	1	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	125.8900	0.000	1	126.1857	0.530	90	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	125.8490	0.000	1	125.8490	0.000	1	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0500	0.000	1	126.0500	0.000	1	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7600	0.000	1	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	125.8230	0.000	1	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	125.8660	0.000	1	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.9620	0.000	1	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.2030	0.000	1	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.4920	0.259	4	126.1758	0.130	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.4000	0.000	1	126.1760	0.085	3	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8460	0.000	1	126.1760	0.085	3	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6,6])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2820	0.000	1	126.1760	0.085	3	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<2>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5071	0.118	27	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4690	0.182	22	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.4606	0.114	27	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.4367	0.168	20	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	126.4967	0.485	3	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4763	0.047	3	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.5105	0.204	195	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.1930	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2430	0.061	3	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4315	0.034	6	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6403	0.298	20	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	128.6660	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(C[5a]C[5a]2)	126.2116	0.059	5	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8730	0.286	2	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2320	0.132	2	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	126.0316	0.101	8	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.8360	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	125.8930	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9907	0.208	7	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|N<3>}	H(C[5a]C[5a]2)	125.5280	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|Ga<6>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Ga<6>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.7625	0.169	12	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|In<6>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|In<6>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.9103	0.088	9	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	125.9800	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	125.9770	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(C[5a]C[5a]2)	125.9750	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.2590	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.4460	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<2>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.2960	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,3|C<4>}	H(C[5a]C[5a]2)	126.2610	0.000	1	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.8760	0.252	2	126.4796	0.079	385	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3997	0.365	8	126.4361	0.128	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<4>,2|C<3>}	H(C[5a]C[5a]2)	126.7270	0.000	1	126.4361	0.128	9	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.3257	0.331	4	127.3257	0.110	4	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,2|S<2>}	H(C[5a]C[5a]2)	128.0357	2.776	3	127.0873	4.265	6	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|S<4>,2|C<3>}	H(C[5a]C[5a]2)	126.7220	0.000	1	127.0873	4.265	6	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	125.8475	0.009	2	127.0873	4.265	6	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|B<4>,2|C<3>}	H(C[5a]C[5a]2)	127.4616	1.423	5	127.0294	0.985	11	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	126.6692	0.088	6	127.0294	0.985	11	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,3|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	125.8635	0.034	4	125.8635	0.001	4	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<2>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1145	0.042	2	125.9663	0.067	3	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.6700	0.000	1	125.9663	0.067	3	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1040	0.000	1	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.9790	0.000	1	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	125.9831	0.140	9	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|S<2>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.5670	0.000	1	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|S<2>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1230	0.116	2	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.4570	0.000	1	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<4>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|P<4>,3|C<3>}	H(C[5a]C[5a]2)	125.3200	0.288	2	125.9318	0.096	17	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.5690	0.000	1	126.2049	0.059	22	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.2351	0.201	21	126.2049	0.059	22	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.8950	0.121	4	126.9429	0.022	14	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7720	0.000	1	126.9429	0.022	14	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|B<4>,2|C<3>}	H(C[5a]C[5a]2)	126.9832	0.155	9	126.9429	0.022	14	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.6582	0.079	4	126.6582	0.006	4	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(H){1|B<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1860	0.000	1	126.1860	0.000	1	126.4257	0.245	585	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(Br){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0645	0.179	2	126.0645	0.032	2	126.0645	0.032	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	124.5755	0.074	2	124.5755	0.006	2	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1230	0.000	1	126.1230	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.3290	0.000	1	125.3290	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.1310	0.000	1	125.2332	0.037	8	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.3708	0.154	4	125.2332	0.037	8	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.2370	0.000	1	125.2332	0.037	8	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.0075	0.001	2	125.2332	0.037	8	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8510	0.000	1	125.8510	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	125.7770	0.059	3	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.5730	0.028	2	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	125.9440	0.000	1	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	125.6707	0.254	4	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(C[5a]C[5a]2)	125.8845	0.165	2	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8030	0.000	1	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.7534	0.156	8	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.4100	0.000	1	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6460	0.145	4	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.7860	0.000	1	125.7216	0.029	27	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.4970	0.000	1	125.4970	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	125.1495	0.347	2	125.1495	0.121	2	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	124.0635	0.982	2	124.1840	0.418	6	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.9795	0.893	2	124.1840	0.418	6	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	124.4810	0.000	1	124.1840	0.418	6	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)2(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.5370	0.000	1	124.1840	0.418	6	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	125.8230	0.000	1	125.6145	0.087	2	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.4060	0.000	1	125.6145	0.087	2	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.6230	0.023	2	126.6230	0.001	2	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.1860	0.372	2	125.2136	0.040	5	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.2320	0.102	3	125.2136	0.040	5	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0320	0.000	1	126.0320	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6330	0.000	1	125.6330	0.000	1	125.4318	0.360	60	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.2490	0.000	1	126.2490	0.000	1	125.9747	0.155	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|I<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5240	0.000	1	125.5240	0.000	1	125.9747	0.155	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1510	0.000	1	126.1510	0.000	1	125.9747	0.155	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	127.0627	0.096	6	127.0593	0.038	10	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	127.0542	0.313	4	127.0593	0.038	10	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6200	0.000	1	126.5222	0.059	9	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	126.4810	0.385	2	126.5222	0.059	9	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<4>,1|S<4>}	H(C[5a]C[5a]2)	126.1440	0.000	1	126.5222	0.059	9	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5948	0.189	5	126.5222	0.059	9	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){2|C<3>}	H(C[5a]C[5a]2)	126.0330	0.000	1	126.4078	0.146	12	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3340	0.075	3	126.4078	0.146	12	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4824	0.446	8	126.4078	0.146	12	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){2|H<1>}	H(C[5a]C[5a]2)	127.1445	0.200	2	126.9440	0.141	3	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(Br){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	126.5430	0.000	1	126.9440	0.141	3	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	125.1540	0.000	1	125.1540	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Br)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(Br){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	124.9600	0.000	1	124.9600	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<3>}	H(C[5a]C[5a]2)	123.7410	0.000	1	123.9905	0.125	2	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<4>}	H(C[5a]C[5a]2)	124.2400	0.000	1	123.9905	0.125	2	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	H(C[5a]C[5a]2)	123.8975	0.394	8	123.8975	0.155	8	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]C)(H){1|Pd<4>}	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(Br){1|C<3>}	H(C[5a]C[5a]2)	125.2110	0.000	1	125.2110	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|H<1>}	H(C[5a]C[5a]2)	124.2843	0.320	29	124.2843	0.102	29	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(Br){1|H<1>}	H(C[5a]C[5a]2)	124.2100	0.000	1	124.2100	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	121.7350	0.000	1	121.7350	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]S)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(Br){1|S<4>}	H(C[5a]C[5a]2)	129.6890	3.970	2	129.6890	15.758	2	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|Si<4>}	H(C[5a]C[5a]2)	123.2555	0.170	6	123.2555	0.029	6	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]S[5a]Si)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.4415	0.108	2	123.4415	0.012	2	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(Br){3|C<3>}	H(C[5a]C[5a]2)	126.2887	0.757	3	126.2887	0.573	3	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Br){1|C<3>}	H(C[5a]C[5a]2)	124.0165	0.233	2	124.0165	0.054	2	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	H(C[5a]C[5a]2)	122.9420	0.000	1	122.9420	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(Br){1|C<3>}	H(C[5a]C[5a]2)	124.0798	0.327	4	124.0798	0.107	4	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(Br){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	124.0990	0.000	1	124.0990	0.000	1	125.1288	2.463	99	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8920	0.000	1	126.8920	0.000	1	125.0883	1.979	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(Cl){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.9140	0.000	1	126.9140	0.000	1	125.0883	1.979	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(Cl){1|H<1>}	H(C[5a]C[5a]2)	124.1810	0.066	4	124.1810	0.004	4	125.0883	1.979	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5530	0.021	2	127.5530	0.000	2	126.5445	2.460	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	H(C[5a]C[5a]2)	124.5450	0.000	1	124.5450	0.000	1	126.5445	2.460	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(F){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.9630	0.000	1	126.9630	0.000	1	126.5445	2.460	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(F){3|C<3>}	H(C[5a]C[5a]2)	128.0580	0.000	1	128.0580	0.000	1	126.5445	2.460	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(F){1|C<3>}	H(C[5a]C[5a]2)	124.5950	0.000	1	124.5950	0.000	1	126.5445	2.460	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|N<3>}	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|N<3>}	H(C[5a]C[5a]2)	122.9822	0.084	6	122.9822	0.007	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<3>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	H(C[5a]C[5a]2)	123.0410	0.000	1	122.9235	0.028	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	H(C[5a]C[5a]2)	122.8060	0.000	1	122.9235	0.028	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.7173	0.099	3	122.7173	0.010	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|C<3>}	H(C[5a]C[5a]2)	122.6253	0.123	3	122.6253	0.015	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<5>,4|B<6>}	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<5>,4|B<6>}	H(C[5a]C[5a]2)	125.3290	2.345	2	125.3290	5.498	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<3>,4|B<6>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<5>}	H(C[5a]C[5a]2)	123.7555	0.057	2	123.7555	0.003	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,4|B<6>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<5>,2|C<4>}	H(C[5a]C[5a]2)	124.6125	2.091	2	124.6125	4.372	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Cr<4>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	H(C[5a]C[5a]2)	126.1225	0.067	2	126.2518	0.018	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	H(C[5a]C[5a]2)	126.1300	0.061	2	126.2518	0.018	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<3>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3205	0.128	6	126.2518	0.018	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<5>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<4>}	H(C[5a]C[5a]2)	126.2965	0.090	2	126.2518	0.018	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	H(C[5a]C[5a]2)	130.2840	0.000	1	130.2840	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1099	0.314	7	126.1099	0.098	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6720	0.000	1	126.6720	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.1130	0.000	1	127.1130	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.0990	0.000	1	123.0990	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.1820	0.000	1	124.1820	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Cu<5>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|N<3>}	H(C[5a]C[5a]2)	127.3945	0.066	2	127.0342	0.127	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.8905	0.125	2	127.0342	0.127	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Ir<6>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|N<3>}	H(C[5a]C[5a]2)	126.6010	0.000	1	127.0342	0.127	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.9450	0.000	1	126.9450	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	128.3355	3.227	2	128.3355	10.410	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Cr<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.2985	0.035	2	126.4529	0.021	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.4220	0.259	2	126.4529	0.021	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<4>}	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<3>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.4858	0.139	6	126.4529	0.021	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<4>}	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<5>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.5395	0.012	2	126.4529	0.021	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.0529	0.251	7	126.0529	0.063	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Cu<5>,3|C<3>}	H(C[5a]C[5a]2)	125.9630	0.051	2	125.8440	0.041	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6640	0.235	2	125.8440	0.041	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Ir<6>,3|C<3>}	H(C[5a]C[5a]2)	125.9660	0.000	1	125.8440	0.041	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|C<3>}	H(C[5a]C[5a]2)	126.1773	0.136	15	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4213	0.205	16	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	H(C[5a]C[5a]2)	126.7049	0.839	40	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	H(C[5a]C[5a]2)	126.3582	0.244	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<4>}	H(C[5a]C[5a]2)	126.6175	0.274	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	H(C[5a]C[5a]2)	125.8794	0.360	19	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	126.0660	0.082	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]2)	126.1665	0.012	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4735	0.366	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0566	0.944	38	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	H(C[5a]C[5a]2)	126.3888	0.239	10	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	127.2830	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0385	0.848	608	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0948	0.485	91	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	125.7740	0.314	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.4890	0.420	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	H(C[5a]C[5a]2)	126.4176	0.172	15	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|W<6>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|W<6>}	H(C[5a]C[5a]2)	125.9021	0.466	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0366	0.429	90	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0062	0.423	650	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cd<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cd<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3527	0.120	12	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3515	0.040	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<3>}	H(C[5a]C[5a]2)	126.5280	0.016	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4066	0.327	75	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	H(C[5a]C[5a]2)	126.0562	0.134	5	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.7742	0.197	5	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	H(C[5a]C[5a]2)	126.5045	0.336	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3062	0.262	103	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2900	0.351	54	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<4>}	H(C[5a]C[5a]2)	125.7073	0.176	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	127.0493	0.177	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<4>}	H(C[5a]C[5a]2)	126.3885	0.128	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<3>}	H(C[5a]C[5a]2)	126.4365	0.257	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4737	0.246	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	H(C[5a]C[5a]2)	126.0272	0.166	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<4>}	H(C[5a]C[5a]2)	126.2095	0.090	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	H(C[5a]C[5a]2)	126.8293	0.046	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<4>}	H(C[5a]C[5a]2)	125.9650	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<3>}	H(C[5a]C[5a]2)	126.9860	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<8>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<8>,1|C<3>}	H(C[5a]C[5a]2)	126.5925	0.502	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<4>}	H(C[5a]C[5a]2)	126.3388	0.115	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<3>}	H(C[5a]C[5a]2)	126.1683	0.192	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4222	0.616	199	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	H(C[5a]C[5a]2)	126.2136	0.199	15	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.7229	0.355	16	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5708	0.416	11	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<4>}	H(C[5a]C[5a]2)	126.6265	0.105	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<3>}	H(C[5a]C[5a]2)	126.9917	0.087	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Eu<7>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Eu<7>,1|C<3>}	H(C[5a]C[5a]2)	126.8075	0.223	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3244	0.128	5	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	H(C[5a]C[5a]2)	126.2403	0.116	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3333	0.240	16	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	H(C[5a]C[5a]2)	126.3090	0.263	21	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3607	0.300	22	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4245	0.182	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	126.4712	1.062	216	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	H(C[5a]C[5a]2)	126.9193	0.104	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	126.4664	0.117	7	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	H(C[5a]C[5a]2)	126.5550	0.075	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	126.5508	0.941	249	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	H(C[5a]C[5a]2)	126.8937	0.047	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	126.7438	0.119	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	H(C[5a]C[5a]2)	126.6700	0.059	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ge<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ge<2>,1|C<4>}	H(C[5a]C[5a]2)	126.6360	0.113	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0688	0.348	14	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0750	0.464	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	H(C[5a]C[5a]2)	126.0611	0.485	68	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<4>}	H(C[5a]C[5a]2)	126.4640	0.269	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	126.1366	0.343	83	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<7>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<7>,1|C<3>}	H(C[5a]C[5a]2)	126.3650	0.713	26	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<3>,1|C<4>}	H(C[5a]C[5a]2)	126.7995	0.084	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|C<3>}	H(C[5a]C[5a]2)	127.0175	0.332	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	H(C[5a]C[5a]2)	127.5419	1.269	14	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|C<3>}	H(C[5a]C[5a]2)	128.2478	2.407	16	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4719	0.261	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3908	1.701	94	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	H(C[5a]C[5a]2)	126.7288	0.221	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5269	0.162	9	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2105	0.202	122	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<11>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<11>,1|C<4>}	H(C[5a]C[5a]2)	126.4043	0.057	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4620	0.538	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	H(C[5a]C[5a]2)	125.8227	0.107	3	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<4>}	H(C[5a]C[5a]2)	126.4736	0.344	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0667	0.396	55	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<8>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<8>,1|C<4>}	H(C[5a]C[5a]2)	126.1295	0.073	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<3>}	H(C[5a]C[5a]2)	126.6185	0.118	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5628	0.768	438	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	H(C[5a]C[5a]2)	126.3830	0.400	14	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5497	0.568	14	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	H(C[5a]C[5a]2)	126.5452	0.472	95	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	H(C[5a]C[5a]2)	126.4182	0.210	12	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	H(C[5a]C[5a]2)	126.8103	0.772	20	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4102	1.878	41	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2065	0.403	116	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	H(C[5a]C[5a]2)	126.0973	0.396	35	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4342	0.459	33	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4287	0.163	7	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5432	1.241	12	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2241	0.416	63	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<4>}	H(C[5a]C[5a]2)	126.4253	0.300	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	H(C[5a]C[5a]2)	125.9878	0.226	12	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	H(C[5a]C[5a]2)	126.0974	0.282	5	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]2)	126.3920	0.593	50	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<4>}	H(C[5a]C[5a]2)	126.1180	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5049	0.754	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<4>}	H(C[5a]C[5a]2)	126.5718	0.206	14	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	H(C[5a]C[5a]2)	126.2001	0.292	114	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<4>}	H(C[5a]C[5a]2)	126.1820	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	H(C[5a]C[5a]2)	127.1750	0.000	1	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2664	0.329	72	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<4>}	H(C[5a]C[5a]2)	126.3220	0.081	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2255	0.145	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2526	0.794	36	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	H(C[5a]C[5a]2)	126.2281	0.397	13	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2960	1.197	131	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<5>,1|C<4>}	H(C[5a]C[5a]2)	126.4135	0.169	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	H(C[5a]C[5a]2)	125.9487	0.635	40	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sc<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sc<5>,1|C<4>}	H(C[5a]C[5a]2)	126.4257	0.140	3	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<15>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<15>,1|C<4>}	H(C[5a]C[5a]2)	126.4825	0.175	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<7>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<7>,1|C<3>}	H(C[5a]C[5a]2)	126.8285	0.083	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|C<4>}	H(C[5a]C[5a]2)	126.6070	0.202	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	H(C[5a]C[5a]2)	125.7370	0.314	32	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0413	0.367	134	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sr<7>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sr<7>,1|C<3>}	H(C[5a]C[5a]2)	126.9505	0.203	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<5>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<5>,1|C<4>}	H(C[5a]C[5a]2)	126.3370	0.006	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2424	0.124	7	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3820	0.410	177	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	H(C[5a]C[5a]2)	126.7565	0.932	25	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4236	0.292	24	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	H(C[5a]C[5a]2)	126.3042	0.126	8	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5291	0.539	285	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	126.1975	0.045	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1345	0.201	11	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	H(C[5a]C[5a]2)	125.9448	0.268	6	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Cu<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Cu<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6480	0.099	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|C<4>}	H(C[5a]C[5a]2)	126.6315	0.118	2	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3438	0.208	4	126.2901	0.544	5436	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<3>}	H(C[5a]C[5a]2)	126.8170	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<4>}	H(C[5a]C[5a]2)	126.7662	0.128	8	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<5>,1|C<3>}	H(C[5a]C[5a]2)	129.6988	5.422	13	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4500	0.249	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	125.9060	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8271	0.344	11	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]2)	125.9057	0.482	8	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]2)	126.5680	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2294	0.534	55	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]2)	125.9149	0.437	18	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.8250	0.132	3	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<5>,1|C<3>}	H(C[5a]C[5a]2)	127.5337	0.498	6	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4784	0.371	81	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cr<6>,1|C<3>}	H(C[5a]C[5a]2)	126.7490	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<2>,1|C<3>}	H(C[5a]C[5a]2)	127.3203	0.685	3	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4401	1.046	72	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3928	0.191	12	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<4>,1|C<4>}	H(C[5a]C[5a]2)	126.2160	0.077	4	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	126.8758	0.214	6	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	126.5861	0.261	19	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<4>}	H(C[5a]C[5a]2)	125.8910	0.290	13	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	125.9076	0.390	14	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|S<4>}	H(C[5a]C[5a]2)	125.8580	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	125.9960	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	H(C[5a]C[5a]2)	125.3947	0.251	3	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|V<6>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|V<6>}	H(C[5a]C[5a]2)	126.6100	0.061	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Hg<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0520	0.208	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4171	0.676	21	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<8>,1|C<3>}	H(C[5a]C[5a]2)	126.3843	0.339	17	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Li<4>,1|C<3>}	H(C[5a]C[5a]2)	126.9565	0.057	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<4>,1|C<3>}	H(C[5a]C[5a]2)	127.0920	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<5>,1|C<3>}	H(C[5a]C[5a]2)	126.9755	0.112	6	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>}	H(C[5a]C[5a]2)	126.8159	0.198	9	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4591	0.402	58	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4264	0.066	8	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4668	0.352	34	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4687	0.241	10	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]2)	126.3969	0.283	35	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3230	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2299	0.273	7	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<8>,1|C<3>}	H(C[5a]C[5a]2)	126.7501	0.786	8	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]2)	126.9750	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<3>}	H(C[5a]C[5a]2)	126.4210	0.273	15	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<4>}	H(C[5a]C[5a]2)	126.9715	0.221	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1500	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	H(C[5a]C[5a]2)	125.9980	0.058	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.9630	0.207	4	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<4>}	H(C[5a]C[5a]2)	126.7035	0.295	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.6800	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<6>,1|C<3>}	H(C[5a]C[5a]2)	126.2078	0.057	4	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<3>,1|C<3>}	H(C[5a]C[5a]2)	130.9510	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3860	0.309	40	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.0055	0.151	2	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2234	0.647	159	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1365	0.498	110	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Li<4>,1|C<3>}	H(C[5a]C[5a]2)	126.9460	0.000	1	126.3924	0.893	923	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3751	0.127	7	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8271	0.367	11	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8910	0.168	17	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Mn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.4060	0.000	1	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5001	0.395	17	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2800	0.146	2	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	126.1450	0.098	2	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Zn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.6305	0.179	2	126.1676	0.168	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2738	0.078	4	126.2140	0.013	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0945	0.066	2	126.2140	0.013	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2845	0.186	4	126.2845	0.034	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.5980	0.081	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.4460	0.000	1	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.0510	0.171	3	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.3092	1.213	5	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.9969	0.517	45	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2120	0.187	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1382	0.169	15	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<6>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1050	0.116	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cr<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.0475	0.006	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.6720	0.000	1	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1762	0.401	8	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Fe<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.0989	1.272	10	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ir<6>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6815	0.175	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mn<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3536	2.458	18	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.8315	0.153	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.9206	0.317	58	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3640	0.000	1	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3965	0.112	4	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pt<6>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.7395	0.134	6	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Re<6>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3730	0.000	1	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	127.7107	2.926	3	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sb<6>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6500	0.016	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sn<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6763	0.368	15	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1546	0.282	14	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.9510	0.119	4	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.7720	0.000	1	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|Li<5>,1|N<4>,2|C<3>}	H(C[5a]C[5a]2)	126.3730	0.216	2	126.0423	0.789	229	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,3|C<3>}	H(C[5a]C[5a]2)	125.9313	1.060	6	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<6>,3|C<3>}	H(C[5a]C[5a]2)	126.2887	0.064	4	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.7459	0.765	8	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.7363	0.097	3	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.9234	0.296	7	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1344	0.116	5	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4073	1.301	34	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.4370	0.031	2	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3653	0.139	3	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<3>,3|C<3>}	H(C[5a]C[5a]2)	126.3720	0.253	16	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.7425	0.108	4	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3407	0.131	12	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<3>,3|C<3>}	H(C[5a]C[5a]2)	126.2130	0.004	2	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.5938	0.241	13	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,3|C<3>}	H(C[5a]C[5a]2)	126.2583	0.311	11	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.6790	0.129	4	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.5770	0.016	2	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.7623	0.270	10	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	H(C[5a]C[5a]2)	126.7991	1.584	15	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,3|C<3>}	H(C[5a]C[5a]2)	126.4475	0.278	4	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1075	0.495	6	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Sn<6>,3|C<3>}	H(C[5a]C[5a]2)	126.0405	0.091	2	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.2585	0.177	4	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.8250	0.000	1	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	125.9770	0.000	1	126.4062	0.668	179	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0430	0.000	1	126.0430	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.1248	0.294	4	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.0200	0.078	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1288	0.423	19	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8340	0.000	1	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8850	0.000	1	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	125.8830	0.139	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.1150	0.093	4	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Co<5>,4|C<3>}	H(C[5a]C[5a]2)	126.9265	0.035	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.5965	0.144	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3727	0.258	4	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pd<4>,4|C<3>}	H(C[5a]C[5a]2)	126.5195	0.152	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	H(C[5a]C[5a]2)	126.2885	0.086	2	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	128.7460	0.000	1	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.0390	0.000	1	126.2525	0.272	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	125.9591	0.214	11	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9380	0.332	5	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.8675	0.105	2	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8310	0.000	1	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.9320	0.000	1	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.9850	0.000	1	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1190	0.000	1	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3473	0.122	4	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<5>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.2165	0.111	2	126.0594	0.090	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|Cu<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2980	0.267	2	126.3723	0.052	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5210	0.000	1	126.3723	0.052	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.3650	0.000	1	126.3650	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7810	1.312	2	126.7810	1.722	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5120	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3058	0.131	8	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>}	H(C[5a]C[5a]2)	131.0566	3.164	13	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|H<1>}	H(C[5a]C[5a]2)	126.8865	0.032	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2460	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8960	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	H(C[5a]C[5a]2)	126.2755	0.060	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	126.0910	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1442	0.178	11	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3961	0.542	55	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	H(C[5a]C[5a]2)	126.4915	0.578	159	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.2045	0.286	13	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	125.5790	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	H(C[5a]C[5a]2)	126.3103	0.297	107	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.1350	0.271	15	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	125.8477	0.106	3	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|V<6>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|V<6>}	H(C[5a]C[5a]2)	126.8195	0.063	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7217	0.629	3	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|H<1>}	H(C[5a]C[5a]2)	126.6348	0.161	6	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	H(C[5a]C[5a]2)	126.5972	0.301	86	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cr<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|H<1>}	H(C[5a]C[5a]2)	126.5540	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<2>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|H<1>}	H(C[5a]C[5a]2)	126.0207	0.928	3	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9599	0.680	73	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	H(C[5a]C[5a]2)	126.7760	0.138	12	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7280	0.136	4	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|H<1>}	H(C[5a]C[5a]2)	126.5920	0.193	5	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	H(C[5a]C[5a]2)	126.5699	0.179	16	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Hg<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5820	0.400	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|H<1>}	H(C[5a]C[5a]2)	126.6999	0.667	22	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	H(C[5a]C[5a]2)	126.7040	0.375	16	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Li<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|H<1>}	H(C[5a]C[5a]2)	127.0785	0.135	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5680	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|H<1>}	H(C[5a]C[5a]2)	126.7492	0.110	6	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	H(C[5a]C[5a]2)	126.9917	0.193	7	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7537	0.359	57	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|H<1>}	H(C[5a]C[5a]2)	126.9099	0.122	8	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6471	0.235	34	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5908	0.326	10	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Re<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	H(C[5a]C[5a]2)	126.7714	0.255	36	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8140	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	H(C[5a]C[5a]2)	126.7720	0.235	7	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<8>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<8>,1|H<1>}	H(C[5a]C[5a]2)	127.0961	0.637	8	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|H<1>}	H(C[5a]C[5a]2)	126.3560	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	H(C[5a]C[5a]2)	126.6561	0.246	15	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	H(C[5a]C[5a]2)	125.9300	0.208	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5570	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4730	0.168	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5238	0.426	4	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7145	0.223	2	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|H<1>}	H(C[5a]C[5a]2)	126.5260	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<6>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|H<1>}	H(C[5a]C[5a]2)	126.7700	0.080	4	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<3>,1|H<1>}	H(C[5a]C[5a]2)	131.6880	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8607	0.405	40	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7506	0.757	8	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2447	0.380	17	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Li<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|H<1>}	H(C[5a]C[5a]2)	127.0200	0.000	1	126.6485	0.674	920	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2131	0.410	84	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2306	0.231	28	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<8>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<8>,1|H<1>}	H(C[5a]C[5a]2)	128.3690	4.798	2	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3188	0.260	5	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<5>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<5>,1|H<1>}	H(C[5a]C[5a]2)	126.4660	0.041	2	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.0717	0.440	37	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	125.9521	1.297	181	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	126.2140	2.256	2	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mo<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mo<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5263	0.132	4	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5540	0.034	2	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7608	0.156	8	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	126.8071	0.754	9	126.1170	1.058	364	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3306	0.068	5	126.3349	0.043	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){2|H<1>}	H(C[5a]C[5a]2)	126.1843	0.124	3	126.3349	0.043	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ir<6>,1|H<1>}	H(C[5a]C[5a]2)	126.8080	0.000	1	126.3349	0.043	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<3>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4507	0.075	4	126.4022	0.074	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9220	0.000	1	126.4022	0.074	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6590	0.088	2	126.4022	0.074	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){2|H<1>}	H(C[5a]C[5a]2)	126.8060	0.000	1	126.4022	0.074	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.1691	0.101	7	126.4022	0.074	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	125.9507	0.122	3	125.9830	0.011	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.0315	0.071	2	125.9830	0.011	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.2200	0.206	4	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	126.3780	0.000	1	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	127.4145	1.090	2	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2438	0.328	36	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.3110	0.000	1	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9630	0.000	1	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.2431	0.122	8	126.2846	0.153	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	128.0367	1.410	3	126.4452	0.693	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.3195	0.822	17	126.4452	0.693	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2891	0.194	11	126.4452	0.693	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.3230	0.000	1	126.4452	0.693	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1793	0.100	3	126.4452	0.693	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.6400	0.000	1	125.6400	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.6615	0.039	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	125.9530	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0210	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8670	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.0880	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.6270	0.000	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3725	0.040	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.6830	0.086	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.0030	0.277	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2150	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	127.1240	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2780	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	125.9770	0.194	2	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	124.7730	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	128.6410	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	124.1099	3.090	7	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Zn<4>,1|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|Zn<4>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6460	0.000	1	125.8284	3.385	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.9600	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.4960	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.5920	0.296	2	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.3160	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.4786	0.578	16	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2413	0.097	4	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1100	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	125.7273	0.744	3	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.1945	0.081	2	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.2450	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	H(C[5a]C[5a]2)	126.2380	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.5300	0.377	3	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6200	0.000	1	126.3771	0.244	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|N<4>,1|P<4>}	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,1|N<4>,2|C<3>}	H(C[5a]C[5a]2)	125.9040	0.000	2	125.9040	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.0273	0.235	10	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2823	0.156	19	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|N<2>}	H(C[5a]C[5a]2)	126.4869	0.071	7	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|N<2>}	H(C[5a]C[5a]2)	125.9370	0.000	1	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	H(C[5a]C[5a]2)	126.6015	0.374	17	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|N<2>}	H(C[5a]C[5a]2)	126.3795	0.011	2	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|N<2>}	H(C[5a]C[5a]2)	126.1915	0.121	2	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>}	H(C[5a]C[5a]2)	126.4705	0.302	2	126.3548	0.100	60	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.4292	0.068	5	126.4834	0.070	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ir<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|N<2>}	H(C[5a]C[5a]2)	127.1540	0.000	1	126.4834	0.070	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.3503	0.115	3	126.4834	0.070	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.3940	0.124	3	126.3940	0.015	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.5700	0.000	1	125.5145	2.228	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	124.4590	0.000	1	125.5145	2.228	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|O<2>}	H(C[5a]C[5a]2)	127.1583	0.205	3	127.2182	0.042	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|O<2>}	H(C[5a]C[5a]2)	127.3980	0.000	1	127.2182	0.042	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|P<4>}	H(C[5a]C[5a]2)	126.6875	0.158	4	126.6875	0.025	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<3>,1|P<4>}	H(C[5a]C[5a]2)	126.4880	0.044	3	126.4675	1.708	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<3>}	H(C[5a]C[5a]2)	130.9050	0.000	1	126.4675	1.708	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	125.7645	0.442	2	126.4675	1.708	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|P<4>}	H(C[5a]C[5a]2)	126.1110	0.111	7	126.4675	1.708	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	125.8700	0.000	1	126.4675	1.708	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<4>,1|P<4>}	H(C[5a]C[5a]2)	126.6780	0.390	2	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<5>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<5>,1|P<4>}	H(C[5a]C[5a]2)	126.7963	0.058	3	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ga<3>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ga<3>,1|P<4>}	H(C[5a]C[5a]2)	126.6975	0.060	2	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.1565	0.112	4	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Pd<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Pd<4>,1|P<4>}	H(C[5a]C[5a]2)	126.2790	1.525	2	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Rh<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Rh<4>,1|P<4>}	H(C[5a]C[5a]2)	126.8898	0.363	4	126.5814	0.274	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<2>}	H(C[5a]C[5a]2)	126.0260	0.162	3	126.2060	0.076	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<3>}	H(C[5a]C[5a]2)	126.4760	0.100	2	126.2060	0.076	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	H(C[5a]C[5a]2)	128.0060	0.000	1	128.0060	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|B<3>}	H(C[5a]C[5a]2)	125.8190	0.129	6	125.8190	0.017	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|Br<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|B<3>}	H(C[5a]C[5a]2)	125.8890	0.263	2	125.8890	0.069	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	128.1460	0.000	1	128.1460	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	H(C[5a]C[5a]2)	126.3120	0.061	2	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.1247	1.567	3	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<2>}	H(C[5a]C[5a]2)	128.0437	1.481	3	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.3640	1.283	98	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6361	0.882	43	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.1438	1.323	43	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6221	0.807	108	126.6317	1.238	300	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<2>}	H(C[5a]C[5a]2)	128.5070	0.000	1	126.7837	0.731	473	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7774	0.842	334	126.7837	0.731	473	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.7864	0.881	138	126.7837	0.731	473	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8440	0.000	1	126.8440	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<2>}	H(C[5a]C[5a]2)	126.7200	0.000	1	126.8767	2.044	63	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	126.9535	1.446	57	126.8767	2.044	63	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	126.0326	1.191	5	126.8767	2.044	63	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	H(C[5a]C[5a]2)	125.6170	0.000	1	125.6170	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<3>}	H(C[5a]C[5a]2)	126.5660	0.000	1	126.4324	0.033	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3990	0.192	4	126.4324	0.033	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	124.7580	0.000	1	126.1944	0.407	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.4370	0.096	5	126.1944	0.407	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	126.4180	0.000	1	126.1944	0.407	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	126.6140	0.000	1	126.6885	0.401	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.7183	0.798	14	126.6885	0.401	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	126.6396	0.134	7	126.6885	0.401	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<2>,2|O<2>}	H(C[5a]C[5a]2)	126.9190	0.000	1	126.7860	0.035	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.6530	0.000	1	126.7860	0.035	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.1420	0.000	1	126.3506	0.238	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.4027	0.547	4	126.3506	0.238	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,2|N<2>}	H(C[5a]C[5a]2)	127.0529	0.361	8	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	H(C[5a]C[5a]2)	126.2865	0.231	2	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.5726	0.109	5	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|N<3>}	H(C[5a]C[5a]2)	126.3057	0.507	3	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	126.5700	0.103	3	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,3|C<4>}	H(C[5a]C[5a]2)	125.8030	0.000	1	126.6495	0.201	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]2)	126.5010	0.000	1	126.4220	0.008	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.3825	0.080	2	126.4220	0.008	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.3610	0.000	1	126.5190	0.078	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.5980	0.344	2	126.5190	0.078	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Se<3>}	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	125.7740	0.198	2	125.7740	0.039	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<4>}	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.5990	0.000	1	126.4263	0.029	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<5>}	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3400	0.113	2	126.4263	0.029	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	126.8970	0.000	1	126.8970	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	128.1160	0.000	1	126.7389	0.835	475	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	126.7014	0.840	336	126.7389	0.835	475	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	126.8203	1.067	138	126.7389	0.835	475	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.1864	1.415	10	127.1864	2.003	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|H<1>}	H(C[5a]C[5a]2)	125.9490	0.000	1	125.9490	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	H(C[5a]C[5a]2)	127.2274	0.688	8	126.6097	0.913	50	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	H(C[5a]C[5a]2)	126.4921	0.960	42	126.6097	0.913	50	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.7410	0.217	8	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6891	0.289	12	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.8331	0.416	16	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	126.7360	0.000	1	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	127.8921	2.526	8	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	126.3803	0.515	3	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	126.5600	0.000	1	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.2290	0.134	2	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	129.7780	1.550	2	127.0022	1.500	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	125.9140	0.000	1	126.3205	0.330	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7270	0.000	1	126.3205	0.330	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.7625	0.283	13	126.5737	0.415	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.0095	0.175	2	126.5737	0.415	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.7713	0.129	3	126.5737	0.415	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.4712	0.763	32	126.5737	0.415	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	125.9350	0.000	1	126.5737	0.415	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Nb<7>}	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>,3|N<3>}	H(C[5a]C[5a]2)	126.4300	0.000	1	126.4300	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|As<3>}	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.9520	2.245	3	127.9520	5.038	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){1|N<3>,1|P<4>,2|H<1>}	H(C[5a]C[5a]2)	126.7790	0.000	1	126.8810	0.021	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.9830	0.000	1	126.8810	0.021	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.7340	0.119	2	126.6843	0.007	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6240	0.000	1	126.6843	0.007	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.6778	0.081	6	126.6843	0.007	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6437	0.216	4	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.0823	0.546	3	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.6225	0.206	2	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	127.0216	0.840	5	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	126.8910	0.291	2	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	126.6500	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.6347	0.265	3	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8435	0.356	2	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.8680	0.590	2	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	126.7980	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	126.7030	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	126.4810	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6679	0.341	11	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.5545	0.211	2	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	126.5860	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3630	0.000	1	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.6383	0.256	6	126.6698	0.169	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7540	0.000	1	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.5245	0.952	2	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.8489	0.776	7	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	125.6810	0.000	1	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.6357	0.262	3	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.8558	0.338	5	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2200	0.941	3	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.5389	0.275	18	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.7270	0.111	4	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.5186	0.525	7	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.5095	0.161	2	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	H(C[5a]C[5a]2)	126.6565	0.138	4	126.6343	0.248	57	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Fe<8>}	C[5a](C[5a]O[5a]Fe)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.9310	0.000	1	126.9310	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Ir)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ir<7>}	C[5a](C[5a]O[5a]Ir)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.6575	3.644	2	127.6575	13.277	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.6210	0.000	1	126.6210	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Ni)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ni<4>}	C[5a](C[5a]O[5a]Ni)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.1170	0.000	1	127.1170	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Pd)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Pd<4>}	C[5a](C[5a]O[5a]Pd)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.8880	0.000	1	126.8880	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<2>}	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.0090	0.000	1	126.4500	0.389	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<3>}	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.8910	0.000	1	126.4500	0.389	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	C[5a](C[5a]O[5a]Sn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Sn<4>}	C[5a](C[5a]O[5a]Sn)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.4190	0.000	1	126.4190	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|I<1>}	H(C[5a]C[5a]2)	127.1572	0.084	6	127.1572	0.007	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]I)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|I<1>}	H(C[5a]C[5a]2)	127.0100	0.000	1	127.0100	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	127.6830	0.000	1	127.9593	3.311	64	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	127.9066	1.745	58	127.9593	3.311	64	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	128.6254	2.856	5	127.9593	3.311	64	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	128.3460	0.000	1	128.3460	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	128.7277	2.074	3	128.7277	4.301	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	127.6490	0.027	2	127.6490	0.001	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	127.5300	0.000	1	127.4796	0.032	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	127.4670	0.205	4	127.4796	0.032	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|O<2>}	H(C[5a]C[5a]2)	132.0100	0.000	1	132.0100	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	127.4030	0.000	1	127.4030	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<3>}	H(C[5a]C[5a]2)	126.6070	0.000	1	126.6892	0.023	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|P<4>}	H(C[5a]C[5a]2)	126.7097	0.166	4	126.6892	0.023	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<3>}	H(C[5a]C[5a]2)	126.7873	0.858	8	126.7220	0.533	52	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|P<4>}	H(C[5a]C[5a]2)	126.7102	0.715	44	126.7220	0.533	52	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<3>}	H(C[5a]C[5a]2)	126.5867	0.687	7	126.5995	0.289	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<4>}	H(C[5a]C[5a]2)	126.6143	0.355	6	126.5995	0.289	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|B<3>}	H(C[5a]C[5a]2)	122.8985	0.078	2	122.8985	0.006	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	H(C[5a]C[5a]2)	122.5700	0.000	1	122.4045	0.020	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<4>}	H(C[5a]C[5a]2)	122.3493	0.109	3	122.4045	0.020	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<3>}	H(C[5a]C[5a]2)	124.1470	0.000	1	123.7380	0.966	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	H(C[5a]C[5a]2)	123.6017	1.157	3	123.7380	0.966	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.4300	0.791	3	122.4423	0.418	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.4790	0.000	1	122.4423	0.418	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	122.4230	0.000	1	122.4230	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<5>}	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<3>,4|B<6>}	H(C[5a]C[5a]2)	123.0835	0.022	2	123.0835	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	H(C[5a]C[5a]2)	124.1630	0.000	1	123.6906	0.075	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<2>}	H(C[5a]C[5a]2)	123.5725	0.086	4	123.6906	0.075	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	H(C[5a]C[5a]2)	123.4289	1.415	18	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.0966	0.318	5	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	123.2420	0.318	2	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	H(C[5a]C[5a]2)	123.4626	0.235	5	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2083	0.780	176	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	123.2882	0.482	32	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<2>}	H(C[5a]C[5a]2)	123.1375	0.069	2	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1370	1.027	33	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	123.2085	0.379	83	123.2219	0.551	356	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>}	H(C[5a]C[5a]2)	127.5920	0.000	1	124.5451	2.041	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.4219	1.250	369	124.5451	2.041	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.9780	1.886	98	124.5451	2.041	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1500	0.098	2	123.1500	0.010	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	122.9350	0.690	32	122.9408	0.463	33	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	123.1260	0.000	1	122.9408	0.463	33	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<4>}	H(C[5a]C[5a]2)	122.7510	0.000	1	122.7510	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	H(C[5a]C[5a]2)	124.9260	0.000	1	124.0540	1.521	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	H(C[5a]C[5a]2)	123.1820	0.000	1	124.0540	1.521	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	H(C[5a]C[5a]2)	122.8750	0.000	1	122.8750	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.6531	1.640	8	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	123.7240	0.000	1	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	122.9958	0.350	12	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.5575	0.117	2	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.0340	0.000	1	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	124.4098	3.020	13	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.1084	0.586	42	123.3788	2.093	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	123.8230	0.000	1	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	123.5547	0.176	3	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.3661	0.235	15	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.5520	0.000	1	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	123.1290	0.000	1	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.5044	0.958	38	123.4716	0.608	59	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	122.7553	0.306	4	122.7553	0.094	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,2|O<2>}	H(C[5a]C[5a]2)	123.7340	0.000	1	123.7340	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<2>}	H(C[5a]C[5a]2)	122.9560	0.000	1	123.0843	0.173	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1097	0.418	32	123.0843	0.173	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	122.9700	0.457	6	123.0843	0.173	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	124.6990	0.000	2	123.4285	0.363	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	123.0930	0.066	2	123.4285	0.363	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.3790	0.000	1	123.4285	0.363	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|S<4>,2|C<3>}	H(C[5a]C[5a]2)	123.2370	0.088	2	123.4285	0.363	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	123.1410	0.094	5	123.4285	0.363	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.0880	0.221	2	123.0880	0.049	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2752	0.263	13	123.3241	0.097	18	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.4510	0.418	5	123.3241	0.097	18	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3724	0.517	10	123.3724	0.268	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	124.0860	0.000	1	124.0860	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	H(C[5a]C[5a]2)	123.3210	0.000	1	123.4433	0.324	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	H(C[5a]C[5a]2)	123.4840	0.690	3	123.4433	0.324	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	121.8860	0.000	1	123.2793	1.096	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	123.4348	0.995	369	123.2793	1.096	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	122.7083	1.038	98	123.2793	1.096	468	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|I<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|H<1>}	H(C[5a]C[5a]2)	122.3300	0.000	1	122.3300	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	H(C[5a]C[5a]2)	123.5455	0.128	2	123.5455	0.016	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|H<1>}	H(C[5a]C[5a]2)	128.0070	0.000	1	128.0070	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	H(C[5a]C[5a]2)	122.5915	0.960	2	123.1432	0.996	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	H(C[5a]C[5a]2)	123.2352	1.014	12	123.1432	0.996	14	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	H(C[5a]C[5a]2)	122.9677	0.452	4	123.1242	0.191	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	H(C[5a]C[5a]2)	123.4370	0.222	2	123.1242	0.191	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	122.0479	1.428	9	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.2112	0.669	20	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	123.2005	0.847	4	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.7779	0.896	78	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.4364	1.251	10	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	122.7425	1.159	2	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	123.6963	0.973	3	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.2578	0.699	4	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	123.3210	0.000	1	122.8659	0.954	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]2)	123.4250	0.000	1	123.4250	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.4354	0.722	42	123.1039	0.641	95	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.8412	0.767	53	123.1039	0.641	95	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.1580	0.000	1	121.9900	0.656	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	121.6007	0.274	3	121.9900	0.656	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|As<4>}	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	123.4500	0.014	2	123.4500	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<4>,1|O<2>}	H(C[5a]C[5a]2)	123.5695	0.391	2	123.5695	0.153	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	122.5370	0.000	1	122.5370	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	122.9320	0.000	1	122.9320	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.3885	0.091	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.4054	0.265	8	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	123.0040	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<3>}	H(C[5a]C[5a]2)	123.2325	0.678	8	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	122.8462	1.308	5	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	124.0025	2.508	6	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.6852	0.177	4	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.5705	0.120	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|P<4>}	H(C[5a]C[5a]2)	123.8040	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]2)	122.1830	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.8689	0.592	14	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	123.6760	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	123.4945	0.316	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.6640	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.6135	0.056	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	123.5310	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.2690	0.492	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	122.2280	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	121.1400	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3379	0.618	8	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	H(C[5a]C[5a]2)	121.5170	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	122.5768	0.925	5	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.3360	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	123.9080	0.198	2	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	122.5910	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	121.6723	1.328	4	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	123.5950	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	H(C[5a]C[5a]2)	123.7830	0.000	1	123.0928	1.064	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	122.6600	0.946	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.6300	0.113	4	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.4505	0.039	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	122.5655	0.149	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.7120	0.000	1	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.3200	0.318	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.9618	0.775	10	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	121.4960	0.000	1	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	121.1840	0.000	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	123.6870	0.000	1	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	121.8875	0.531	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	122.0160	0.749	4	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	121.7967	0.609	3	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	122.4945	1.085	2	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	123.3780	0.000	1	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.1000	0.906	6	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.7630	0.000	1	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	123.6900	0.110	3	122.8045	0.795	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Fe<7>}	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	123.0260	0.000	1	123.0260	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H){1|H<1>,1|W<6>,2|C<3>}	H(C[5a]C[5a]2)	123.7995	0.398	2	123.7995	0.158	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	123.6920	0.000	1	123.6920	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Se<2>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	122.5105	1.022	2	122.5105	1.044	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Si<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	123.8900	0.000	1	123.8900	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|I<1>}	H(C[5a]C[5a]2)	124.3180	0.383	2	124.3180	0.147	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|I<2>}	H(C[5a]C[5a]2)	125.2310	0.000	1	125.2310	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|I<1>}	H(C[5a]C[5a]2)	123.9880	0.000	1	123.9880	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	H(C[5a]C[5a]2)	123.9200	0.000	1	124.3278	1.569	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	H(C[5a]C[5a]2)	124.4297	1.422	4	124.3278	1.569	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	H(C[5a]C[5a]2)	124.0307	0.418	3	124.0307	0.174	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	H(C[5a]C[5a]2)	123.3980	0.000	1	123.3980	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	124.2942	0.810	32	124.3051	0.640	33	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	124.6560	0.000	1	124.3051	0.640	33	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	123.7690	0.146	2	123.7690	0.021	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	H(C[5a]C[5a]2)	124.4980	0.000	1	124.4980	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	H(C[5a]C[5a]2)	123.9340	0.956	7	123.9340	0.914	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.6040	0.133	12	123.6020	0.016	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	123.5780	0.000	1	123.6020	0.016	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.4740	0.000	1	123.4930	0.066	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.4977	0.296	4	123.4930	0.066	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	123.2470	0.000	1	123.2470	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|O<2>}	H(C[5a]C[5a]2)	123.9410	0.000	1	123.9410	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|O<2>}	H(C[5a]C[5a]2)	126.1760	0.000	1	126.1760	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|O<2>}	H(C[5a]C[5a]2)	123.9550	0.000	1	123.9550	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	124.1250	0.118	3	124.1250	0.014	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<3>,2|N<3>}	H(C[5a]C[5a]2)	123.4690	0.000	1	123.6310	0.052	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|B<3>}	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|N<3>}	H(C[5a]C[5a]2)	123.7930	0.000	1	123.6310	0.052	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<2>}	H(C[5a]C[5a]2)	125.6890	0.000	1	124.4750	2.948	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|P<4>}	H(C[5a]C[5a]2)	123.2610	0.000	1	124.4750	2.948	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<3>}	H(C[5a]C[5a]2)	127.3070	3.499	2	125.3520	3.551	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	H(C[5a]C[5a]2)	125.0512	1.545	13	125.3520	3.551	15	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|P<3>}	H(C[5a]C[5a]2)	123.1200	0.021	2	123.1200	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|P<4>,1|S<2>}	H(C[5a]C[5a]2)	123.3091	0.323	18	123.3091	0.104	18	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]2)	123.9530	0.000	1	123.9530	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]2)	123.2917	0.209	3	123.2917	0.044	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<3>}	H(C[5a]C[5a]2)	123.0213	0.308	3	123.0552	0.095	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<4>}	H(C[5a]C[5a]2)	123.0890	0.375	3	123.0552	0.095	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|P<3>,2|C<4>}	H(C[5a]C[5a]2)	124.6530	1.918	2	124.6530	3.677	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|S<2>}	H(C[5a]C[5a]2)	123.6400	0.000	1	123.6400	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<2>}	H(C[5a]C[5a]2)	125.2575	1.607	4	125.0482	1.654	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|S<4>}	H(C[5a]C[5a]2)	124.6295	0.023	2	125.0482	1.654	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|S<2>}	H(C[5a]C[5a]2)	123.5680	0.000	1	123.5680	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|S<2>}	H(C[5a]C[5a]2)	123.5901	0.367	25	123.5901	0.135	25	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|S<4>}	H(C[5a]C[5a]2)	123.6608	0.279	4	123.6608	0.078	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	124.0270	0.000	1	124.0270	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	H(C[5a]C[5a]2)	126.1050	0.143	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0667	0.754	4	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5220	1.233	5	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6660	0.000	1	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	126.1080	0.000	1	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	H(C[5a]C[5a]2)	126.4868	0.407	13	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	126.4180	0.085	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cr<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	H(C[5a]C[5a]2)	126.2890	0.044	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4120	0.000	1	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.6546	0.290	8	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	127.6625	2.344	10	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0401	0.263	45	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5050	0.177	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ir<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0930	0.317	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5246	2.588	18	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3840	0.017	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.6722	0.308	58	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.1360	0.000	1	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.6730	0.235	4	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pt<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	H(C[5a]C[5a]2)	126.3465	0.181	6	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Re<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]2)	125.5050	0.000	1	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]2)	127.0820	0.541	3	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sb<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	H(C[5a]C[5a]2)	125.9800	0.035	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.3911	0.355	15	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5994	0.250	14	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	H(C[5a]C[5a]2)	127.1882	0.184	4	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|Li<5>,1|N<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	H(C[5a]C[5a]2)	126.8205	0.098	2	126.5015	0.960	228	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2193	0.159	4	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0820	0.000	1	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.9447	0.098	8	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2840	0.219	2	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1719	0.607	34	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3670	0.000	1	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7080	0.000	1	126.1962	0.311	51	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	125.8833	0.359	6	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.0318	0.188	4	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1617	0.108	3	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	H(C[5a]C[5a]2)	126.6124	6.795	8	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	H(C[5a]C[5a]2)	126.3330	0.214	2	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	125.9541	0.208	18	126.1134	8.192	41	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	125.3400	0.000	1	125.3400	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.5850	0.000	1	126.9729	0.176	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7384	0.153	5	126.9729	0.176	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.5330	0.000	1	126.9729	0.176	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.5817	0.266	8	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7630	0.388	13	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.2315	1.376	15	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6010	0.000	1	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.8421	0.583	8	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.4913	0.798	3	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6700	0.000	1	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.2390	0.117	2	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	131.6510	0.330	2	127.1190	1.525	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7670	0.389	3	126.7670	0.152	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.5290	0.000	1	126.6822	0.015	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.7014	0.116	8	126.6822	0.015	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	126.6690	0.000	1	126.6690	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|S<2>}	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.4045	0.016	2	123.4045	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	124.1120	0.525	3	123.9755	0.258	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	123.5660	0.000	1	123.9755	0.258	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	122.6911	0.550	8	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	125.8300	0.000	1	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2668	0.228	12	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.8330	0.503	2	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	122.9750	0.000	1	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	124.4102	2.548	13	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2689	0.538	42	123.4408	1.504	79	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.1343	1.210	9	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.5054	1.292	20	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.8230	1.587	4	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.2185	1.575	78	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.5087	2.271	10	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.5495	1.554	2	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.2750	1.519	3	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.6865	1.831	4	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.2860	0.000	1	125.1198	2.536	131	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	122.8156	0.808	7	122.8156	0.653	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3023	0.313	17	123.3023	0.098	17	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2441	0.275	25	123.2441	0.076	25	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.4687	0.061	3	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	123.4870	0.000	1	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.8515	0.289	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	123.6710	0.020	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	123.5870	0.180	4	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.0435	0.021	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.1610	0.000	1	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.2650	0.000	1	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.8715	0.357	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	122.9820	0.325	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.1810	0.000	1	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	122.8155	0.644	2	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.2257	0.402	103	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.4404	0.254	5	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.3962	0.195	4	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.4723	0.181	4	123.2751	0.155	139	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.1140	0.185	3	123.1910	0.650	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.6230	0.000	1	123.1910	0.650	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	124.7410	0.543	2	123.1910	0.650	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.1603	0.210	3	123.1910	0.650	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.1087	0.808	39	123.1910	0.650	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.1100	0.000	1	123.1100	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	123.2610	0.000	1	123.2610	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	122.6412	0.862	4	123.1981	0.714	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4653	1.020	10	123.1981	0.714	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2236	0.245	5	123.1981	0.714	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|O<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3190	0.000	1	123.1981	0.714	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	122.5060	0.000	1	123.1981	0.714	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.3893	0.244	6	123.4069	0.052	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.5120	0.000	1	123.4069	0.052	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.2455	0.033	2	123.1436	0.117	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.0757	0.465	3	123.1436	0.117	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4600	0.091	2	123.4600	0.008	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1230	0.000	1	123.1230	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|N<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4195	0.210	2	123.3750	0.027	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4343	0.052	3	123.3750	0.027	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1080	0.000	1	123.3750	0.027	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.4110	0.000	1	126.6145	0.083	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8180	0.000	1	126.6145	0.083	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.9820	0.000	1	123.9820	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4837	1.082	6	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<6>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	H(C[5a]C[5a]2)	126.5965	0.130	4	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0801	0.550	8	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1527	0.564	7	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	125.6840	0.000	1	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4290	0.127	2	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5195	0.136	4	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<3>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	H(C[5a]C[5a]2)	126.5477	0.241	16	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.1607	0.164	3	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5883	0.218	12	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<3>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	H(C[5a]C[5a]2)	126.6000	0.004	2	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4037	0.160	12	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5673	0.193	11	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4304	0.219	5	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3147	0.571	35	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	H(C[5a]C[5a]2)	126.0770	0.151	4	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0940	0.065	2	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0444	0.298	10	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	125.9613	0.561	15	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3595	0.301	4	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0803	0.530	6	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Sn<6>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	H(C[5a]C[5a]2)	126.3195	0.152	2	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5560	0.152	3	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0343	0.120	3	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	125.8480	0.000	1	126.3141	0.220	178	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3223	1.403	3	126.1544	0.330	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1994	0.584	17	126.1544	0.330	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]2)	125.9450	0.000	1	126.1544	0.330	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]2)	125.7027	0.206	3	126.1544	0.330	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1815	0.311	11	126.1544	0.330	35	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.7010	0.000	1	127.5620	6.927	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	129.4230	0.000	1	127.5620	6.927	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9180	0.178	2	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ga<3>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ga<3>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.5465	0.316	4	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1974	0.091	8	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0741	0.163	7	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.7630	0.399	2	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.0056	0.119	7	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,3|C<3>}	H(C[5a]C[5a]2)	126.2765	0.190	2	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<8>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<8>,3|C<3>}	H(C[5a]C[5a]2)	126.3725	0.083	2	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	127.2193	0.669	3	126.2335	0.174	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.6900	0.000	1	125.6900	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Al<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.2900	0.000	1	125.9204	0.033	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.0570	0.142	3	125.9204	0.033	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.8880	0.000	1	125.9204	0.033	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	125.8864	0.169	22	125.9204	0.033	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.4490	0.000	1	126.4324	0.076	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.4612	0.292	13	126.4324	0.076	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.3766	0.278	7	126.4324	0.076	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6049	0.512	13	126.7970	0.498	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.0615	0.286	2	126.7970	0.498	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.1787	1.119	3	126.7970	0.498	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.8569	0.726	34	126.7970	0.498	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.5840	0.000	1	126.7970	0.498	53	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.5320	0.000	1	126.5320	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	126.0573	0.752	10	126.0573	0.566	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.2500	0.779	7	126.2500	0.606	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9600	0.000	1	125.9600	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.3623	0.063	3	123.3623	0.004	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3820	0.000	1	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.0407	0.576	3	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3049	0.308	14	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3250	0.000	1	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.7140	0.000	1	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2998	0.768	38	123.2966	0.423	58	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.3646	1.216	41	124.6120	1.735	95	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.7999	1.370	54	124.6120	1.735	95	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2390	0.000	1	122.5585	0.481	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	H(C[5a]C[5a]2)	122.4224	0.680	5	122.5585	0.481	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	123.0210	0.256	12	123.0155	0.061	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	122.9490	0.000	1	123.0155	0.061	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(H){1|C<3>}	H(C[5a]C[5a]2)	122.8580	0.238	3	122.8580	0.057	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<3>}	H(C[5a]C[5a]2)	124.8560	0.000	1	124.8560	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.4930	0.235	3	123.3966	1.285	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	123.0358	0.151	4	123.3966	1.285	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	122.8160	0.000	1	123.3966	1.285	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	H(C[5a]C[5a]2)	123.0610	0.608	2	123.3966	1.285	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.4583	1.255	39	123.3966	1.285	49	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.4425	0.114	6	123.2100	2.452	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	122.8405	0.134	2	123.2100	2.452	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	121.7515	1.869	2	123.2100	2.452	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.2393	1.632	77	123.2100	2.452	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	122.8283	0.205	6	122.8283	0.042	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3096	0.090	5	123.3096	0.008	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	123.0700	0.000	1	123.1797	0.011	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	123.2345	0.054	2	123.1797	0.011	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	123.3490	0.000	1	123.3490	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.6486	0.853	7	123.6486	0.727	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Fe<8>,2|C<3>}	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1260	0.000	1	123.1260	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.3910	0.000	1	122.3910	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2870	0.346	2	123.2870	0.120	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.1970	0.000	1	126.1970	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]2)	126.5940	0.000	1	126.5940	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1208	0.018	4	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3095	0.049	2	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3660	0.000	1	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Co<5>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<4>}	H(C[5a]C[5a]2)	126.3105	0.118	2	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	H(C[5a]C[5a]2)	126.3170	0.000	1	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3524	0.341	19	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4605	0.127	2	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4950	0.000	1	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2297	0.176	4	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.3995	0.217	2	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.4670	0.496	4	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pd<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	H(C[5a]C[5a]2)	126.0410	0.000	1	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2020	0.079	2	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0980	0.000	1	126.2967	0.093	46	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0395	0.023	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1390	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3780	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2990	0.000	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3265	0.037	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]2)	126.9260	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]2)	129.1380	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.8780	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	129.2310	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0695	0.025	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3520	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3625	0.234	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0855	0.100	2	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]2)	125.4307	1.639	7	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2120	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.6430	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|Zn<4>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.8520	0.000	1	126.3838	1.601	29	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8480	0.000	1	122.8480	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.0940	0.181	2	126.2546	0.056	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0625	0.289	2	126.2546	0.056	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<4>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3915	0.063	2	126.2546	0.056	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	H(C[5a]C[5a]2)	126.4705	0.124	2	126.2546	0.056	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.3200	0.000	1	126.3200	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2538	0.210	11	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0605	0.008	2	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0760	0.000	1	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7980	0.000	1	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9278	0.463	5	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.8580	0.000	1	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2505	0.210	4	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<5>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5770	0.324	2	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1680	0.000	1	126.2360	0.113	28	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.2620	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1150	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8740	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3490	1.465	3	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7247	1.212	15	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9740	0.047	2	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2075	0.042	2	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<3>}	H(C[5a]C[5a]2)	126.5410	0.338	4	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.7340	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0098	0.125	5	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4740	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1250	0.000	1	126.5426	0.871	37	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Al<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.8250	0.000	1	126.2177	0.048	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.1270	0.235	3	126.2177	0.048	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1880	0.000	1	126.2177	0.048	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2038	0.186	22	126.2177	0.048	27	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.0080	0.000	1	126.0080	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Co<4>,1|C<3>,3|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Co<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.2824	0.153	5	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,3|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.2336	0.119	7	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.6628	0.796	4	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.1363	0.198	8	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.2700	0.228	2	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3190	0.146	2	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.4830	0.000	1	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.0910	0.119	2	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3080	0.000	1	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<8>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<8>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3622	0.286	10	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|Cu<5>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|Cu<5>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.4015	0.411	2	126.3037	0.100	44	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	131.2810	0.000	1	128.7217	4.938	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|Cu<4>}	H(C[5a]C[5a]2)	127.4420	0.223	2	128.7217	4.938	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cl<1>,1|S<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cl<1>,1|S<4>}	H(C[5a]C[5a]2)	126.1165	0.203	2	126.1165	0.041	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,1|N<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|N<4>,1|P<4>}	H(C[5a]C[5a]2)	126.0390	0.000	2	126.0390	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|N<3>}	H(C[5a]C[5a]2)	124.3230	0.000	1	124.3230	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	123.7212	0.598	4	123.7212	0.358	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	124.3300	0.000	1	128.0882	6.603	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	129.3410	0.699	3	128.0882	6.603	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|N<3>}	H(C[5a]C[5a]2)	123.8953	0.407	3	123.8953	0.165	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|N<3>}	H(C[5a]C[5a]2)	123.8407	0.225	3	123.8407	0.051	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	H(C[5a]C[5a]2)	124.0420	0.000	1	124.0420	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	124.0967	0.374	6	124.0967	0.140	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.7344	0.386	8	123.7344	0.149	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	124.2600	0.000	1	123.9170	0.235	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	123.5740	0.000	1	123.9170	0.235	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>,3|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Nb<7>}	H(C[5a]C[5a]2)	125.9710	0.000	1	125.9710	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|As<3>}	H(C[5a]C[5a]2)	128.3467	0.914	3	128.3467	0.836	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<2>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	H(C[5a]C[5a]2)	126.2070	0.000	1	125.9785	0.104	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]B[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|B<3>}	H(C[5a]C[5a]2)	125.7500	0.000	1	125.9785	0.104	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	126.6790	0.000	1	126.6790	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|Br<1>}	H(C[5a]C[5a]2)	127.4975	0.260	2	127.4975	0.067	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]2)	127.7220	0.000	1	127.2348	0.361	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]2)	127.0723	0.619	3	127.2348	0.361	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	127.6516	1.037	8	127.6516	1.075	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.2650	0.000	1	127.2650	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){1|N<3>,1|P<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.9180	0.000	1	126.5975	0.205	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.2770	0.000	1	126.5975	0.205	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6805	0.129	2	126.6876	0.010	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8600	0.000	1	126.6876	0.010	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6612	0.080	6	126.6876	0.010	9	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.5909	0.308	8	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.0005	0.322	2	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.3520	0.231	5	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6673	0.861	3	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3780	0.082	3	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6550	0.000	1	126.5581	0.154	22	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.4788	0.245	4	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.0350	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6065	0.282	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.1840	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.9920	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7935	0.005	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.4888	0.243	11	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8795	0.029	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.7030	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.8318	0.125	5	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.8325	0.576	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7480	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7570	0.273	3	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8300	0.000	1	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.4605	0.108	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.0850	0.021	2	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3828	0.881	6	126.6346	0.163	47	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	126.1255	0.223	2	126.1255	0.050	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3200	0.000	1	126.3200	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.4300	0.000	1	126.4760	0.004	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	H(C[5a]C[5a]2)	126.5220	0.000	1	126.4760	0.004	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	127.1080	0.000	1	126.7113	0.143	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	126.5130	0.225	2	126.7113	0.143	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6460	0.000	1	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.3124	0.983	5	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.6130	1.100	2	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.7501	0.366	7	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.2397	0.722	3	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.7441	0.416	18	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.7300	0.166	4	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.1210	0.000	1	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6787	0.464	3	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6984	0.332	7	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.5875	0.062	2	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6313	0.163	3	126.8363	0.268	56	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	126.3520	0.000	1	126.4392	0.004	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	126.4610	0.050	4	126.4392	0.004	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.3880	0.000	1	127.3880	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.4460	0.000	1	126.4460	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.5203	0.049	4	126.5203	0.002	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	H(C[5a]C[5a]2)	127.0870	0.000	1	127.1920	0.011	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Cl<1>}	H(C[5a]C[5a]2)	127.2445	0.069	2	127.1920	0.011	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Fe)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Fe<8>}	H(C[5a]C[5a]2)	125.4750	0.000	1	125.4750	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Ir)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Ir)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ir<7>}	H(C[5a]C[5a]2)	125.2690	1.044	2	125.2690	1.089	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	127.6470	0.000	1	127.6470	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Ni)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Ni)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Ni<4>}	H(C[5a]C[5a]2)	125.0210	0.000	1	125.0210	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Pd)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Pd)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Pd<4>}	H(C[5a]C[5a]2)	125.4660	0.000	1	125.4660	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Se<3>}	H(C[5a]C[5a]2)	127.1455	0.452	2	127.1455	0.204	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]2)	126.6350	0.000	1	126.4010	0.110	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Se<3>}	H(C[5a]C[5a]2)	126.1670	0.000	1	126.4010	0.110	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<4>}	H(C[5a]C[5a]2)	126.0940	0.000	1	125.9570	0.016	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Si)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|Si<5>}	H(C[5a]C[5a]2)	125.8885	0.060	2	125.9570	0.016	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]O[5a]Sn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Sn)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(H){1|Sn<4>}	H(C[5a]C[5a]2)	127.0660	0.000	1	127.0660	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]As)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|As<4>}	H(C[5a]C[5a]2)	124.2705	0.186	2	124.2705	0.035	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H){1|Si<4>,1|B<4>,1|B<5>,1|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<4>}	H(C[5a]C[5a]2)	122.1840	0.000	1	122.1840	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|B<3>}	H(C[5a]C[5a]2)	123.0280	0.000	1	123.0280	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<4>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|B<4>}	H(C[5a]C[5a]2)	123.4430	1.031	2	123.4430	1.063	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.6240	0.000	1	122.6240	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|N<4>,1|O<2>}	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|N<4>,1|O<2>}	H(C[5a]C[5a]2)	122.2950	0.000	1	122.2950	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<3>}	H(C[5a]C[5a]2)	122.8315	0.011	2	122.8315	0.000	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	123.9650	0.000	1	123.9650	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.0270	0.000	1	124.2899	0.079	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.3195	0.266	32	124.2899	0.079	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.1758	0.358	6	124.2899	0.079	39	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.0507	0.173	3	124.0818	0.049	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.1130	0.298	3	124.0818	0.049	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|Br<1>}	H(C[5a]C[5a]2)	124.2237	0.222	4	124.2237	0.050	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	123.6298	1.194	4	123.9356	0.463	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.8873	0.663	10	123.9356	0.463	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	124.1262	0.181	5	123.9356	0.463	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	124.2070	0.000	1	123.9356	0.463	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	124.4180	0.000	1	123.9356	0.463	21	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	124.2510	0.052	5	124.2510	0.003	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	123.7910	0.000	1	123.8975	0.023	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	124.0040	0.000	1	123.8975	0.023	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|Se<2>,1|C<3>}	H(C[5a]C[5a]2)	123.6290	0.182	4	124.1077	0.154	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	123.9150	0.000	1	124.1077	0.154	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	124.4300	0.184	5	124.1077	0.154	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|O<2>}	H(C[5a]C[5a]2)	124.2280	0.214	2	124.1077	0.154	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	124.3630	0.000	1	124.1077	0.154	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	124.1780	0.347	3	124.1780	0.120	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	124.8040	0.000	1	124.8040	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	125.6870	0.000	1	125.6870	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	125.7260	0.000	1	125.7260	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<5>,2|C<4>}	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,4|B<6>}	H(C[5a]C[5a]2)	120.2300	1.911	2	120.2300	3.650	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.9290	0.000	2	123.9134	3.579	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.2390	0.236	2	123.9134	3.579	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	123.2572	0.181	5	123.9134	3.579	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	122.8670	0.000	1	123.9134	3.579	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	122.7360	0.007	2	123.9134	3.579	12	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.2220	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.9830	0.037	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.9420	0.765	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.6609	0.500	8	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.1030	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.3365	1.459	8	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.3274	1.960	5	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.6885	3.999	6	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	128.2790	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.7275	0.589	4	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8280	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.2640	1.053	8	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	128.4800	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	125.6276	1.866	5	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.8955	0.008	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.9610	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.2660	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.8950	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.7215	0.107	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.8113	1.218	14	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.0010	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.1795	0.634	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.9170	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.8580	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.1730	0.294	2	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	125.4270	2.521	4	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.5830	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.8780	0.000	1	124.8510	3.223	87	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|P<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|C<4>}	H(C[5a]C[5a]2)	123.0960	0.290	2	123.0960	0.084	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(H){1|C<4>}	H(C[5a]C[5a]2)	123.2290	0.000	1	123.2290	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.6743	0.256	6	123.5754	0.123	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.9820	0.000	1	123.5754	0.123	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.1680	0.000	1	123.4707	0.084	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.6220	0.174	2	123.4707	0.084	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.0488	0.313	5	123.3825	0.892	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|O<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.5080	0.198	2	123.3825	0.892	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|N<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	122.9170	0.000	1	123.3825	0.892	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|Se<2>,1|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.1080	0.307	4	123.3825	0.892	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.3630	0.000	1	123.3825	0.892	13	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<2>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|N<2>}	H(C[5a]C[5a]2)	123.6765	0.402	2	123.3285	0.078	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	H(C[5a]C[5a]2)	123.2125	0.112	6	123.3285	0.078	8	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4300	0.000	1	123.0620	0.102	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,1|O<2>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	122.8780	0.037	2	123.0620	0.102	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	123.4915	0.117	2	123.4915	0.014	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.6190	0.000	1	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.7395	2.433	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	128.0235	0.421	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.6947	0.128	4	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.1950	0.031	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	126.8890	1.768	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.7287	2.291	4	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3860	0.000	1	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	128.2763	2.851	3	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.6085	3.072	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	124.7155	0.708	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.2330	0.000	1	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.1556	2.506	9	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	130.7340	0.000	1	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	125.6170	0.000	2	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	124.8122	1.819	6	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.9550	0.000	1	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	123.9220	0.235	3	125.5639	5.288	48	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(H){1|C<3>}	H(C[5a]C[5a]2)	123.6030	0.000	1	123.6030	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	122.5760	0.000	1	122.9100	0.241	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|C<3>}	H(C[5a]C[5a]2)	122.9935	0.525	4	122.9100	0.241	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	123.4255	0.047	2	123.3100	0.108	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.2330	0.439	3	123.3100	0.108	5	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.6300	0.000	1	123.6300	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.0403	0.563	3	123.0403	0.317	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<2>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	123.3170	0.338	2	123.3170	0.114	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.6940	0.000	1	122.6940	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	H(C[5a]C[5a]2)	124.3213	0.137	13	124.2771	0.035	18	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Cl<1>}	H(C[5a]C[5a]2)	124.1622	0.263	5	124.2771	0.035	18	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(H){1|Cl<1>}	H(C[5a]C[5a]2)	125.2430	0.000	1	125.2430	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	124.1163	1.047	7	124.1163	1.095	7	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	123.8600	0.000	1	124.2110	0.096	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	124.3865	0.081	2	124.2110	0.096	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	124.1580	0.112	2	124.1580	0.012	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Fe<7>}	H(C[5a]C[5a]2)	123.9740	0.000	1	123.9740	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Fe<8>,2|C<3>}	H(C[5a]C[5a]2)	121.6650	0.000	1	121.6650	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.9165	0.227	2	122.9165	0.052	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|Ge<4>}	C[5a](C[5a]S[5a]Ge)(C[5a]C[5a]H)(H){1|Ge<4>}	H(C[5a]C[5a]2)	123.1283	0.243	3	123.1283	0.059	3	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.8230	0.000	1	123.8230	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	122.8860	0.000	1	122.8860	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	123.4610	0.000	1	123.4610	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.5320	0.000	1	123.5320	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H){1|H<1>,1|W<6>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	H(C[5a]C[5a]2)	123.3880	0.202	2	123.3880	0.041	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|P<4>}	H(C[5a]C[5a]2)	123.9160	0.000	1	123.9160	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	121.9980	0.000	1	121.9980	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]2)	127.6270	0.000	1	127.6270	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|Se<2>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(H){1|Se<2>}	H(C[5a]C[5a]2)	123.5945	0.240	4	123.5945	0.058	4	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Si<4>}	H(C[5a]C[5a]2)	122.7296	0.287	10	122.7296	0.082	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(H){1|Si<3>}	H(C[5a]C[5a]2)	122.6370	0.000	1	122.6370	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	122.6045	0.193	2	122.7537	0.060	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.7220	0.173	3	122.7537	0.060	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	H(C[5a]C[5a]2)	123.1470	0.000	1	122.7537	0.060	6	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	H(C[5a]C[5a]2)	123.0155	0.149	2	123.0155	0.022	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<4>}	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H){1|Si<4>,1|B<4>,1|B<5>,1|C<3>}	H(C[5a]C[5a]2)	122.8250	0.000	1	122.8250	0.000	1	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|B<3>}	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	H(C[5a]C[5a]2)	122.9740	0.031	2	122.9740	0.001	2	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<3>}	H(C[5a]C[5a]2)	122.9430	0.074	2	122.9419	0.031	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<4>}	H(C[5a]C[5a]2)	122.9416	0.198	8	122.9419	0.031	10	125.7856	2.298	15046	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7460	0.000	1	125.7460	0.000	1	125.3773	0.713	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(I){1|C<3>,1|I<1>,1|N<2>}	H(C[5a]C[5a]2)	124.4110	0.000	1	124.4110	0.000	1	125.3773	0.713	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){2|C<3>}	H(C[5a]C[5a]2)	125.9750	0.000	1	125.9750	0.000	1	125.3773	0.713	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1880	0.000	1	126.1880	0.000	1	126.1880	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0070	0.000	1	126.6233	0.111	3	125.8891	1.996	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(Cl){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	126.4315	0.022	2	126.6233	0.111	3	125.8891	1.996	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(Cl){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4600	0.000	1	126.4600	0.000	1	125.8891	1.996	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.7720	0.000	1	122.7720	0.000	1	125.8891	1.996	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cl<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(Cl){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	126.0610	0.184	2	126.0610	0.034	2	125.8891	1.996	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(F){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.0750	0.076	2	127.0750	0.006	2	127.0750	0.006	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	127.2155	0.122	2	127.2155	0.015	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|Br<1>,1|C<4>}	H(C[5a]C[5a]2)	126.5980	0.000	1	126.5980	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.8230	0.185	3	125.7207	0.032	6	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	125.5485	0.036	2	125.7207	0.032	6	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.7580	0.000	1	125.7207	0.032	6	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9270	0.119	2	126.1558	0.075	13	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	126.3783	0.105	6	126.1558	0.075	13	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8997	0.219	4	126.1558	0.075	13	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	H(C[5a]C[5a]2)	126.3020	0.000	1	126.1558	0.075	13	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]2)	125.9770	0.003	2	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]2)	126.3460	0.000	1	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.4870	0.000	1	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	H(C[5a]C[5a]2)	126.1007	0.359	6	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	132.9290	0.000	1	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.1650	0.000	1	126.7071	4.159	12	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<4>}	H(C[5a]C[5a]2)	125.4980	0.000	1	125.4980	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4700	0.000	1	126.2705	0.080	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0710	0.000	1	126.2705	0.080	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2050	0.000	1	126.8390	0.804	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.4730	0.000	1	126.8390	0.804	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2060	0.000	1	126.2060	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.3490	0.000	1	125.3490	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	H(C[5a]C[5a]2)	126.0950	0.000	1	126.0950	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.3940	0.000	1	125.8745	0.462	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<3>}	H(C[5a]C[5a]2)	126.3550	0.000	1	125.8745	0.462	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0964	0.133	7	125.9876	0.128	15	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	125.9260	0.170	4	125.9876	0.128	15	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<2>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	125.8588	0.691	4	125.9876	0.128	15	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6720	0.024	2	126.6720	0.001	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<3>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|B<3>,1|H<1>}	H(C[5a]C[5a]2)	125.3925	1.981	2	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.2810	0.000	1	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	125.7670	0.000	1	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2905	0.648	70	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1463	0.139	6	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	H(C[5a]C[5a]2)	125.8919	0.736	18	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	H(C[5a]C[5a]2)	126.2626	0.247	18	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.3680	0.095	5	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.7570	0.187	2	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2369	0.152	7	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6459	1.823	27	126.2884	0.888	157	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.2975	0.008	2	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2547	0.554	261	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2929	0.310	119	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.1120	0.140	2	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.3490	0.000	1	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.8270	0.000	1	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	125.6513	1.106	9	126.2536	0.266	395	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2257	0.144	7	126.1591	0.033	9	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|N<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	125.9260	0.000	2	126.1591	0.033	9	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2177	0.285	13	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1725	0.276	15	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	H(C[5a]C[5a]2)	126.2257	1.328	183	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	125.9677	0.271	3	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<3>}	H(C[5a]C[5a]2)	125.9715	0.009	2	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.1401	0.088	7	126.2132	1.457	223	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.0610	0.000	1	125.7347	0.935	7	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6820	0.000	1	125.7347	0.935	7	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8827	0.063	3	125.7347	0.935	7	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|H<1>}	H(C[5a]C[5a]2)	125.3760	2.274	2	125.7347	0.935	7	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|V<6>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8670	0.083	2	126.8670	0.007	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Ir)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ir)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>,1|C<3>}	H(C[5a]C[5a]2)	126.1487	0.389	3	126.1487	0.151	3	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.6730	0.000	1	126.6730	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.7545	0.240	2	126.7545	0.057	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	128.2263	0.767	3	128.2263	0.589	3	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.8207	1.674	3	127.8207	2.804	3	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	127.0140	0.000	1	127.0140	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	125.7580	0.000	1	125.7580	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H){1|C<4>,1|C<6>,1|H<1>,4|B<6>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<6>,1|H<1>}	H(C[5a]C[5a]2)	126.3730	0.000	1	126.3730	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	127.3423	0.568	4	127.3929	1.293	18	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	127.4074	1.271	14	127.3929	1.293	18	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.5495	0.417	26	127.3845	0.121	59	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.2829	0.195	24	127.3845	0.121	59	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.2650	0.000	1	127.3845	0.121	59	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	127.1681	0.246	8	127.3845	0.121	59	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.2494	0.407	27	127.2494	0.166	27	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	128.0980	0.185	2	128.0980	0.034	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	H(C[5a]C[5a]2)	127.4460	0.253	3	127.4805	0.147	22	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<4>}	H(C[5a]C[5a]2)	127.4860	0.405	19	127.4805	0.147	22	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	127.3383	0.844	4	127.1811	0.304	10	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	127.0763	0.296	6	127.1811	0.304	10	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.7560	0.008	2	127.5105	0.084	4	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	127.2650	0.102	2	127.5105	0.084	4	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|C<4>}	H(C[5a]C[5a]2)	127.5940	0.000	1	127.5940	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<4>}	H(C[5a]C[5a]2)	127.4549	0.175	8	127.4549	0.031	8	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	H(C[5a]C[5a]2)	127.7840	0.000	1	127.7840	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	H(C[5a]C[5a]2)	128.8620	0.000	1	128.8620	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.7164	0.105	5	127.6274	0.052	9	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.5162	0.308	4	127.6274	0.052	9	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	128.4913	0.062	3	128.4639	0.030	16	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>}	H(C[5a]C[5a]2)	128.4576	0.192	13	128.4639	0.030	16	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<2>}	H(C[5a]C[5a]2)	127.6340	0.000	1	127.7988	0.288	5	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<3>}	H(C[5a]C[5a]2)	127.8400	0.611	4	127.7988	0.288	5	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|H<1>}	H(C[5a]C[5a]2)	126.4087	1.330	3	127.2051	1.866	42	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|H<1>}	H(C[5a]C[5a]2)	127.2664	1.366	39	127.2051	1.866	42	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	127.3735	0.676	49	127.2732	0.731	272	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	H(C[5a]C[5a]2)	127.2511	0.889	223	127.2732	0.731	272	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.1727	2.013	10	127.1727	4.053	10	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|H<1>}	H(C[5a]C[5a]2)	127.4775	0.095	2	127.4775	0.009	2	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(H){1|H<1>}	H(C[5a]C[5a]2)	127.2417	0.201	3	127.2417	0.041	3	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H){1|H<1>}	H(C[5a]C[5a]2)	127.2700	0.000	1	127.2700	0.000	1	126.6635	1.036	1382	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.0100	0.000	1	124.9140	0.018	2	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){2|C<3>}	H(C[5a]C[5a]2)	124.8180	0.000	1	124.9140	0.018	2	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9930	0.000	1	124.9290	2.472	3	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Ru<9>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Ru<9>,1|C<4>}	H(C[5a]C[5a]2)	125.6710	0.000	1	124.9290	2.472	3	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Zn<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|Zn<5>,1|C<4>}	H(C[5a]C[5a]2)	123.1230	0.000	1	124.9290	2.472	3	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5000	0.000	1	126.5000	0.000	1	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.7980	0.000	1	127.7980	0.000	1	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(O){1|N<3>,1|S<4>}	H(C[5a]C[5a]2)	125.8820	0.216	2	125.8820	0.047	2	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(O){1|N<3>,1|S<4>}	H(C[5a]C[5a]2)	126.1923	0.122	3	126.1923	0.015	3	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]S[5a]C)(O){1|Cl<1>}	H(C[5a]C[5a]2)	123.3040	0.936	2	123.3040	0.876	2	125.4187	1.934	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.4580	0.000	2	125.4580	0.000	2	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.8967	0.041	3	125.8967	0.002	3	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7743	0.176	3	125.7743	0.031	3	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.8450	0.000	1	125.6190	0.041	4	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.5437	0.168	3	125.6190	0.041	4	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.4510	0.000	1	125.4510	0.000	1	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	125.5900	0.000	1	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.8911	0.122	9	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	H(C[5a]C[5a]2)	125.4520	0.000	1	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	H(C[5a]C[5a]2)	124.4690	0.000	1	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.7970	0.000	1	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	125.1553	0.751	3	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.8340	0.222	4	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.9398	0.752	4	125.7037	0.270	24	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<6>,1|C<3>}	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>,3|N<3>}	H(C[5a]C[5a]2)	126.3118	0.095	5	126.3118	0.009	5	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.2865	0.039	2	126.2865	0.002	2	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	126.4410	0.129	4	126.4410	0.017	4	125.8467	0.224	48	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	119.1610	0.000	1	121.7415	13.318	2	122.7973	10.003	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|Cr<6>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	124.3220	0.000	1	121.7415	13.318	2	122.7973	10.003	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H){1|C<4>,3|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(O){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	124.9090	0.000	1	124.9090	0.000	1	122.7973	10.003	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.1534	0.141	5	126.1534	0.020	5	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H)	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	125.3550	0.000	1	125.3550	0.000	1	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<2>}	H(C[5a]C[5a]2)	125.5680	0.000	1	126.2390	0.253	4	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.1370	0.000	1	126.2390	0.253	4	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	126.6255	0.005	2	126.2390	0.253	4	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.3057	0.259	3	125.3057	0.067	3	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)2(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	125.5590	0.000	1	125.7930	0.042	3	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)2(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.9450	0.000	1	125.7930	0.042	3	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)2(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8750	0.000	1	125.7930	0.042	3	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)2(H)	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)2(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5840	0.000	1	125.5840	0.000	1	125.8799	0.208	17	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0050	0.000	1	126.0050	0.000	1	125.8975	0.023	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H){4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(O){1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7900	0.000	1	125.7900	0.000	1	125.8975	0.023	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H)	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H){1|C<4>,1|P<3>}	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	124.3590	3.797	3	124.3590	14.416	3	124.3590	14.416	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	125.9408	1.956	5	125.9408	3.825	5	126.5337	1.650	13	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	126.6880	0.104	3	126.6880	0.011	3	126.5337	1.650	13	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]H)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	126.6047	0.056	3	126.6047	0.003	3	126.5337	1.650	13	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Br)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	127.6780	0.106	2	127.6780	0.011	2	126.5337	1.650	13	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	125.3230	0.255	2	125.3230	0.065	2	125.3230	0.065	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.9339	0.141	14	126.9339	0.020	14	126.9339	0.020	14	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	127.0540	0.000	1	127.0540	0.000	1	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.2810	0.000	1	126.2810	0.000	1	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	128.1060	0.000	1	128.1060	0.000	1	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){2|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.1130	0.000	1	126.1130	0.000	1	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	H(C[5a]C[5a]2)	126.6248	0.122	4	126.6248	0.015	4	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	H(C[5a]C[5a]2)	126.6987	0.307	3	126.6987	0.095	3	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6065	0.175	2	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	126.6450	0.033	2	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.4814	0.208	310	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.2580	0.197	2	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.2765	0.118	2	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.1403	0.234	3	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<4>}	H(C[5a]C[5a]2)	124.0870	0.000	1	126.4699	0.062	322	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3860	0.079	2	126.4105	0.036	6	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.4228	0.238	4	126.4105	0.036	6	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.9453	0.206	15	125.9641	0.042	17	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1045	0.176	2	125.9641	0.042	17	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.1040	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1767	0.089	3	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.9890	0.151	2	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0084	0.088	7	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1910	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8960	0.038	2	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4260	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7990	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.2910	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2380	0.000	1	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.0920	0.309	4	126.0323	0.046	24	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|Ga<6>,1|C<3>}	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	H(C[5a]C[5a]2)	126.7475	0.171	10	126.7475	0.029	10	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|In<6>,1|C<3>}	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	H(C[5a]C[5a]2)	126.8921	0.085	10	126.8921	0.007	10	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.4760	0.000	1	125.4760	0.000	1	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9690	0.000	1	125.9040	0.006	3	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){2|C<4>}	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|O<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.8715	0.071	2	125.9040	0.006	3	126.4398	0.096	404	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.0250	0.000	1	125.9393	0.006	3	125.9393	0.006	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){2|C<4>}	C[5a](N[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(O){1|O<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.8965	0.015	2	125.9393	0.006	3	125.9393	0.006	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.0310	0.000	1	126.0310	0.000	1	126.3105	0.156	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	126.5900	0.000	1	126.5900	0.000	1	126.3105	0.156	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	H(C[5a]C[5a]2)	125.7000	0.000	1	125.5300	0.058	2	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	125.3600	0.000	1	125.5300	0.058	2	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7555	0.040	2	125.7555	0.002	2	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	125.4880	0.000	1	125.6487	0.039	3	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7290	0.197	2	125.6487	0.039	3	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6774	0.183	18	125.6774	0.033	18	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8820	0.000	1	125.8256	0.018	5	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8180	0.000	1	125.8256	0.018	5	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8093	0.183	3	125.8256	0.018	5	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8010	0.055	3	125.8010	0.003	3	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|I<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1990	0.000	1	126.1990	0.000	1	125.7188	0.037	34	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]I)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(I){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	H(C[5a]C[5a]2)	125.5370	0.000	1	125.5370	0.000	1	125.5370	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H)	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H){2|C<3>}	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(O){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	124.5843	0.172	3	124.5843	0.029	3	124.5843	0.029	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3450	0.181	2	127.3450	0.033	2	127.3450	0.033	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.5810	0.000	1	125.1953	0.490	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	125.0025	0.870	2	125.1953	0.490	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	H(C[5a]C[5a]2)	126.2767	0.247	3	126.2767	0.061	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.6790	0.000	1	125.6790	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8110	0.000	1	125.8110	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3000	0.000	1	126.3000	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<3>,1|P<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.4485	0.077	4	124.3648	9.741	28	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5090	0.000	1	124.3648	9.741	28	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3161	0.150	8	124.3648	9.741	28	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<5>,1|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	121.9629	3.191	13	124.3648	9.741	28	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<6>,1|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9315	0.125	2	124.3648	9.741	28	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1260	0.000	1	125.9982	0.371	13	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	124.7560	0.659	2	125.9982	0.371	13	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2704	0.216	5	125.9982	0.371	13	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1252	0.132	4	125.9982	0.371	13	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.4850	0.000	1	125.9982	0.371	13	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8975	0.422	2	125.9465	0.080	4	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|Re<12>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.9955	0.226	2	125.9465	0.080	4	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0242	0.174	6	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	126.2530	0.000	1	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.1575	0.033	2	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1569	0.250	46	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	H(C[5a]C[5a]2)	125.4230	0.000	1	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6804	1.046	5	126.0944	0.148	61	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1070	0.496	3	126.5761	0.099	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6072	0.391	5	126.5761	0.099	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5918	0.294	80	126.5761	0.099	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cr<6>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5300	0.000	1	126.5300	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<2>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3853	0.785	3	126.7686	0.426	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7430	0.688	74	126.7686	0.426	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7725	0.101	11	126.7686	0.426	88	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<4>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6805	0.114	4	126.4919	0.901	29	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6238	0.199	6	126.4919	0.901	29	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5796	0.184	17	126.4919	0.901	29	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<8>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	124.9730	4.411	2	126.4919	0.901	29	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|O<2>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.3285	0.463	2	126.3342	0.058	6	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|S<1>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.3370	0.160	4	126.3342	0.058	6	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Hg<4>,1|C<3>}	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5575	0.337	2	126.5575	0.114	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6944	0.692	21	126.7055	0.310	39	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|N<2>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.9050	0.000	1	126.7055	0.310	39	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<8>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7075	0.365	17	126.7055	0.310	39	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Li<4>,1|C<3>}	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0420	0.113	2	127.0420	0.013	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<4>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6650	0.000	1	126.8921	0.037	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<5>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7406	0.078	5	126.8921	0.037	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0014	0.165	9	126.8921	0.037	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mo<4>,1|H<1>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	126.7135	0.545	6	126.7135	0.297	6	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9284	0.232	24	125.9284	0.054	24	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.0726	0.913	5	125.0726	0.833	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.0705	0.127	8	126.0705	0.016	8	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6804	0.348	57	126.7097	0.116	64	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<6>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9483	0.119	7	126.7097	0.116	64	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6289	0.230	34	126.6289	0.053	34	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5646	0.299	10	126.5646	0.089	10	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7559	0.256	33	126.7559	0.066	33	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8760	0.000	1	126.6154	0.269	16	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8441	0.256	7	126.6154	0.269	16	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<8>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3826	0.630	8	126.6154	0.269	16	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4793	0.198	4	126.5249	0.132	21	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3870	0.000	1	126.5249	0.132	21	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6478	0.310	14	126.5249	0.132	21	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<4>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8245	0.240	2	126.5249	0.132	21	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	126.5620	0.198	2	126.5620	0.039	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<3>,1|C<4>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.4820	0.000	1	126.4463	0.030	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|Pd<3>,1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.5980	0.000	1	126.4463	0.030	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<4>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.2590	0.000	1	126.4463	0.030	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5205	0.367	4	126.6249	0.071	10	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<4>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6810	0.335	2	126.6249	0.071	10	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<5>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5220	0.000	1	126.6249	0.071	10	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<6>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7610	0.034	3	126.6249	0.071	10	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<3>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	121.8930	0.000	1	126.7142	0.556	49	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8243	0.265	41	126.7142	0.556	49	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){2|H<1>}	H(C[5a]C[5a]2)	126.7576	0.139	7	126.7142	0.556	49	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<5>,1|H<1>}	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>,2|O<2>}	H(C[5a]C[5a]2)	126.4470	0.184	2	126.4470	0.034	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.3310	0.000	1	127.3310	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]Mg)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>,1|S<2>}	C[5a](N[5a]N[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	122.1740	0.873	2	122.1740	0.761	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	H(C[5a]C[5a]2)	127.1750	0.000	1	126.9913	0.214	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|Rh<4>,1|S<3>,2|C<3>}	H(C[5a]C[5a]2)	127.3340	0.000	1	126.9913	0.214	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|S<4>,3|C<3>}	H(C[5a]C[5a]2)	126.4650	0.000	1	126.9913	0.214	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.0030	0.000	1	127.0030	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,2|N<2>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	127.4825	0.292	2	127.2613	0.032	12	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<2>}	H(C[5a]C[5a]2)	127.1385	0.121	2	127.2613	0.032	12	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	127.2720	0.000	1	127.2613	0.032	12	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	127.2317	0.142	7	127.2613	0.032	12	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	H(C[5a]C[5a]2)	127.6900	0.000	1	127.6900	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	126.7970	0.000	1	126.7970	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Cu<4>,2|C<3>}	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>}	H(C[5a]C[5a]2)	127.4260	0.263	2	127.4260	0.069	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	126.8150	0.416	2	126.8150	0.173	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	128.2040	0.000	1	128.2040	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	128.2310	0.000	1	128.2310	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	128.5040	0.000	1	127.3718	0.132	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.1831	0.078	10	127.3718	0.132	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	127.5750	0.081	3	127.3718	0.132	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	H(C[5a]C[5a]2)	127.5170	0.000	1	127.3718	0.132	15	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Pd<4>}	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(H){1|C<4>}	H(C[5a]C[5a]2)	126.2320	0.000	2	126.2320	0.000	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	128.4654	0.106	5	128.2724	0.116	18	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	128.1742	0.379	12	128.2724	0.116	18	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	128.4870	0.000	1	128.2724	0.116	18	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.7070	0.000	1	127.7070	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	127.8235	0.083	2	127.6228	0.048	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.3955	0.004	2	127.6228	0.048	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	127.6760	0.000	1	127.6228	0.048	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H)	C[5a](N[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	C[5a](N[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	H(C[5a]C[5a]2)	127.4795	0.138	2	127.4795	0.019	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|N<4>}	H(C[5a]C[5a]2)	127.7110	0.328	2	127.7110	0.108	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	127.6270	0.154	2	127.5794	0.053	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.6350	0.366	2	127.5794	0.053	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	127.3730	0.000	1	127.5794	0.053	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	127.1978	1.381	54	127.0567	2.000	107	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	124.8520	2.863	3	127.0567	2.000	107	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.9945	1.313	45	127.0567	2.000	107	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	127.4166	0.736	5	127.0567	2.000	107	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|N<3>}	H(C[5a]C[5a]2)	124.9495	0.863	2	126.8784	2.155	8	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|H<1>,3|N<3>}	H(C[5a]C[5a]2)	128.0260	0.617	4	126.8784	2.155	8	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.5120	0.471	2	126.8784	2.155	8	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[3])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[3])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	127.4780	0.000	2	127.4780	0.000	2	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.4350	0.157	2	127.4887	0.021	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	127.5960	0.000	1	127.4887	0.021	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	127.5217	0.275	6	127.3401	0.881	14	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.3970	0.055	3	127.3401	0.881	14	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	127.8910	0.000	1	127.3401	0.881	14	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	124.1980	0.000	1	127.3401	0.881	14	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	127.7840	0.216	3	127.3401	0.881	14	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ni<6>}	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.7060	0.000	1	127.7060	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]P[5])(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|P<5>}	C[5a](N[5a]N[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	H(C[5a]C[5a]2)	127.2230	0.000	1	127.2230	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Pt<4>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	127.6167	0.705	4	127.8324	0.606	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Pt<6>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	128.6950	0.000	1	127.8324	0.606	5	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ru<6>}	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	126.1343	1.820	3	126.1343	3.311	3	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)2(H)	C[5a](N[5a]N[5a]Ti)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)2(H){1|Ti<10>}	C[5a](N[5a]N[5a]Ti)(C[5a]C[5a]H)(H){1|H<1>}	H(C[5a]C[5a]2)	128.1560	0.000	1	128.1560	0.000	1	126.6372	1.169	894	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(I){4|C<3>}	H(C[5a]C[5a]2)	126.1410	0.102	2	126.1410	0.010	2	127.4427	0.499	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(I){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.0290	0.000	1	128.0290	0.000	1	127.4427	0.499	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(I)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]I)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(I){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.7309	0.169	7	127.7309	0.028	7	127.4427	0.499	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[6a]O[5a])(C[5a]C[5a]H)(O){3|C<3>}	H(C[5a]C[5a]2)	125.6170	0.000	1	125.6170	0.000	1	125.6795	1.440	12	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.8640	0.179	3	125.9579	1.311	8	125.6795	1.440	12	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0142	1.506	5	125.9579	1.311	8	125.6795	1.440	12	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	125.8200	0.120	2	125.8200	0.014	2	125.6795	1.440	12	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]S[5a])(C[5a]C[5a]H)(O){1|Cl<1>,2|C<3>}	H(C[5a]C[5a]2)	123.2340	0.000	1	123.2340	0.000	1	125.6795	1.440	12	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H)	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	129.2740	0.000	1	129.2740	0.000	1	129.2740	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.4780	0.000	1	127.4780	0.000	1	124.8997	1.546	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|S<2>}	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4700	0.552	6	124.4700	0.305	6	124.8997	1.546	7	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.1136	0.229	22	124.1384	0.063	40	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]B)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.1687	0.281	18	124.1384	0.063	40	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.3830	0.000	1	125.4480	0.008	2	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|H<1>,4|C<4>}	H(C[5a]C[5a]N[5a])	125.5130	0.000	1	125.4480	0.008	2	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.5806	0.290	19	124.7259	0.152	25	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0445	0.146	2	124.7259	0.152	25	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	125.2890	0.000	1	124.7259	0.152	25	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7410	0.000	1	124.7259	0.152	25	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	125.4985	0.008	2	124.7259	0.152	25	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.9130	0.000	1	125.9130	0.000	1	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7293	0.070	4	124.8739	0.081	7	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.2510	0.000	1	124.8739	0.081	7	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6390	0.000	1	124.8739	0.081	7	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Pd<5>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3100	0.000	1	124.8739	0.081	7	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]P)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.1848	2.875	8	125.1848	8.267	8	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.5780	0.000	1	125.5780	0.000	1	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	130.6780	0.000	1	130.6780	0.000	1	124.6158	1.401	85	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.8290	0.195	2	125.8290	0.038	2	125.4470	0.297	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(Br){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8605	0.049	2	124.8605	0.002	2	125.4470	0.297	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.8560	0.000	1	125.8560	0.000	1	125.4470	0.297	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Cl)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.3020	0.000	1	125.3020	0.000	1	125.3020	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.9545	0.207	4	124.0418	0.053	12	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<5>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.9788	0.201	5	124.0418	0.053	12	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2465	0.315	2	124.0418	0.053	12	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2970	0.000	1	124.0418	0.053	12	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.5870	0.000	1	124.5870	0.000	1	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.6940	0.000	1	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	125.1410	0.088	3	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Br<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7370	0.000	1	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.7480	0.006	2	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.4939	2.130	18	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4210	0.323	4	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1510	0.000	1	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2878	1.063	28	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0523	0.253	4	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.6970	0.000	1	125.2229	1.831	63	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2420	0.000	1	124.8330	0.335	2	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.4240	0.000	1	124.8330	0.335	2	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.6010	0.000	1	124.6010	0.000	1	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9880	0.000	1	124.9880	0.000	1	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0550	0.000	1	125.0387	0.017	3	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9010	0.000	1	125.0387	0.017	3	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1600	0.000	1	125.0387	0.017	3	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	128.6134	2.381	10	128.6134	5.668	10	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.5725	1.566	4	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.9360	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	128.0190	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.9380	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9750	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8800	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.2200	0.000	1	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.3154	4.145	7	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.6300	4.021	2	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6537	0.407	6	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3936	1.758	41	125.4968	4.290	66	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4070	0.530	2	124.4070	0.281	2	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.3405	0.166	2	125.2900	0.021	3	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1890	0.000	1	125.2900	0.021	3	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1367	0.100	3	124.3380	0.360	22	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|P<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3698	0.641	19	124.3380	0.360	22	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.3075	0.837	2	129.3075	0.700	2	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|N<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.4600	0.054	2	125.1884	0.046	7	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.0860	0.000	1	125.1884	0.046	7	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0782	0.148	4	125.1884	0.046	7	125.3358	3.302	195	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|Br<1>,1|Si<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(Br){1|Si<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	130.1750	0.000	1	130.1750	0.000	1	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.2580	0.000	1	126.2580	0.000	1	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.1950	0.000	1	126.1950	0.000	1	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.3442	0.144	5	126.3442	0.021	5	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.3125	0.110	2	126.4643	0.075	3	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Br){1|C<4>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.7680	0.000	1	126.4643	0.075	3	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(Br){1|B<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.3437	0.558	3	126.3437	0.312	3	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(Br){1|B<4>}	H(C[5a]C[5a]N[5a])	126.6650	0.000	1	126.6650	0.000	1	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|C<4>}	H(C[5a]C[5a]N[5a])	128.8155	0.207	2	128.8155	0.043	2	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(Br){1|H<1>}	H(C[5a]C[5a]N[5a])	127.1930	0.000	1	127.1930	0.000	1	126.9034	1.356	18	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.1780	0.000	1	126.1780	0.000	1	126.0435	0.036	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Cl)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9090	0.000	1	125.9090	0.000	1	126.0435	0.036	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(H){1|C<3>,1|F<1>}	C[5a](C[5a]C[5a]F)(C[5a]N[5a]H)(F){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.2420	0.099	9	126.2420	0.010	9	126.2420	0.010	9	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9200	0.214	3	125.6065	0.148	6	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	125.2000	0.093	2	125.6065	0.148	6	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.4790	0.000	1	125.6065	0.148	6	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0416	0.145	8	126.9681	6.192	16	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.2005	0.208	4	126.9681	6.192	16	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(H){1|N<2>,1|S<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	129.5885	4.317	4	126.9681	6.192	16	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]B)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.7210	0.054	2	124.7210	0.003	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.8985	0.019	2	125.6313	0.070	13	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6435	0.140	4	125.6313	0.070	13	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.4990	0.311	6	125.6313	0.070	13	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.8420	0.000	1	125.6313	0.070	13	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.8520	0.000	1	125.6590	0.074	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.4660	0.000	1	125.6590	0.074	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.7910	0.000	1	126.7910	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|B<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|B<3>,1|C<3>}	H(C[5a]C[5a]N[5a])	133.7070	1.797	2	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.5050	0.000	1	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.9950	0.000	1	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.2479	2.103	69	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.7266	0.349	7	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.7342	0.375	6	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]N[5a])	127.1855	3.216	27	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.5314	0.110	5	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]N[5a])	124.7060	0.016	2	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0839	2.240	17	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7911	0.356	17	126.4575	5.307	154	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Ir)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Ir<8>,1|C<3>}	C[5a](C[5a]C[5a]Ir)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.2850	0.097	3	125.2850	0.009	3	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.2120	0.000	1	124.2120	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(H){1|C<6>,1|H<1>}	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H){1|C<4>,1|C<6>,1|H<1>,4|B<6>}	H(C[5a]C[5a]N[5a])	125.7250	0.000	1	125.7250	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9935	0.274	2	124.9935	0.075	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6110	0.000	1	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6760	0.021	2	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	131.3520	0.000	1	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	131.8060	0.000	1	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|H<1>}	H(C[5a]C[5a]N[5a])	131.2550	0.000	1	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	127.0828	2.924	6	127.8227	9.114	12	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	131.3400	0.000	1	128.6125	14.879	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.8850	0.000	1	128.6125	14.879	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.9680	0.000	1	125.9680	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.9710	0.000	1	125.9710	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6620	0.127	2	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.2295	1.588	258	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.1322	0.980	119	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	125.9157	0.374	3	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.5750	0.000	1	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.1170	0.000	1	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|H<1>}	H(C[5a]C[5a]N[5a])	128.2104	3.858	9	126.2357	2.346	393	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.2270	0.000	1	125.2270	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.6950	0.041	2	125.6950	0.002	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.1590	0.078	8	126.1866	0.008	10	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|N<4>,1|P<4>}	H(C[5a]C[5a]N[5a])	126.2970	0.000	2	126.1866	0.008	10	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]O)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	126.8820	0.000	1	126.8820	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.3739	0.279	13	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.8199	0.400	15	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|P<4>}	H(C[5a]C[5a]N[5a])	125.6567	0.113	7	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	125.4727	0.201	3	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){1|H<1>,1|S<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|P<4>,1|S<3>}	H(C[5a]C[5a]N[5a])	125.9460	0.376	2	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.9542	1.641	189	125.8970	2.259	229	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.0170	0.000	1	126.0170	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.3760	0.000	1	126.3760	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.1980	0.000	1	126.9275	1.064	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.6570	0.000	1	126.9275	1.064	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<2>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.9830	0.000	1	128.8073	21.898	7	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.8920	0.000	1	128.8073	21.898	7	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.1583	0.099	3	128.8073	21.898	7	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	135.6505	0.428	2	128.8073	21.898	7	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	133.0480	0.000	1	133.0480	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|V<6>}	H(C[5a]C[5a]N[5a])	124.2895	0.057	2	124.2895	0.003	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|N<2>}	H(C[5a]C[5a]N[5a])	125.7368	0.244	4	126.8916	4.845	18	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.2216	2.407	14	126.8916	4.845	18	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	H(C[5a]C[5a]N[5a])	125.8323	0.460	3	125.5857	0.104	22	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|B<4>}	H(C[5a]C[5a]N[5a])	125.5467	0.293	19	125.5857	0.104	22	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.5434	0.153	8	125.5434	0.023	8	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<3>}	H(C[5a]C[5a]N[5a])	125.5680	0.531	3	125.9563	0.429	42	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	125.9862	0.660	39	125.9563	0.429	42	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]N[5a])	132.7297	1.119	3	132.7297	1.252	3	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	127.1663	2.074	25	126.7823	1.930	59	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.5207	0.265	25	126.7823	1.930	59	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8600	0.000	1	126.7823	1.930	59	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	126.3900	0.247	8	126.7823	1.930	59	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	128.3888	3.507	4	127.4184	5.492	9	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.6422	0.257	5	127.4184	5.492	9	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,3|C<4>}	H(C[5a]C[5a]N[5a])	126.3170	0.000	1	126.3170	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1070	0.376	2	124.1070	0.142	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.2540	0.087	3	126.5883	0.695	15	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.6718	0.919	12	126.5883	0.695	15	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.8064	0.960	49	127.0729	3.734	281	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	127.1291	2.077	232	127.0729	3.734	281	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	129.9697	3.000	3	129.9697	9.001	3	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8247	1.557	27	126.8247	2.423	27	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	126.3005	0.224	2	126.3005	0.050	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.4565	0.090	2	126.5000	0.007	4	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.5435	0.063	2	126.5000	0.007	4	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.5796	0.078	5	126.6183	0.025	9	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.6668	0.233	4	126.6183	0.025	9	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.6850	0.000	1	125.7504	0.073	5	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.7668	0.310	4	125.7504	0.073	5	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|H<1>}	H(C[5a]C[5a]N[5a])	126.2754	0.924	10	126.2754	0.853	10	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|N<3>}	H(C[5a]C[5a]N[5a])	127.5920	0.000	1	127.5920	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|N<3>}	H(C[5a]C[5a]N[5a])	129.9510	4.001	2	129.9510	16.006	2	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|P<4>}	H(C[5a]C[5a]N[5a])	126.5677	0.098	3	126.5677	0.010	3	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|S<4>}	H(C[5a]C[5a]N[5a])	127.1170	0.000	1	127.1170	0.000	1	126.4567	3.321	1394	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){2|C<3>}	H(C[5a]C[5a]N[5a])	126.1530	0.000	1	126.1530	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(I){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.3990	0.000	1	124.3990	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a]B)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|B<4>}	H(C[5a]C[5a]N[5a])	125.1650	0.000	1	125.1650	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(I){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	126.2410	0.000	1	126.2410	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(I){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6250	0.000	1	126.6250	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|C<4>}	H(C[5a]C[5a]N[5a])	125.7615	0.103	2	125.7615	0.011	2	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]I)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(I){1|H<1>}	H(C[5a]C[5a]N[5a])	126.7830	0.000	1	126.7830	0.000	1	125.8611	0.617	8	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]B[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]B[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]B[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]H)(N[5a]B[5a]C)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.9596	0.111	8	124.9596	0.012	8	125.5247	0.377	16	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	125.8835	0.463	2	126.0940	0.145	4	125.5247	0.377	16	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|C<4>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.3045	0.209	2	126.0940	0.145	4	125.5247	0.377	16	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.1200	0.116	2	126.1200	0.013	2	125.5247	0.377	16	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(H){1|H<1>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.0510	0.107	2	126.0510	0.012	2	125.5247	0.377	16	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.2140	0.000	1	126.2140	0.000	1	125.8210	0.474	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|S<2>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	126.3640	0.017	2	126.3640	0.000	2	125.8210	0.474	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2500	0.000	1	125.2500	0.000	1	125.8210	0.474	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){2|C<3>}	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9130	0.000	1	124.9130	0.000	1	125.8210	0.474	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.9080	0.000	1	126.3732	0.061	10	126.3732	0.061	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.3880	0.069	2	126.3732	0.061	10	126.3732	0.061	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2570	0.233	3	126.3732	0.061	10	126.3732	0.061	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	126.5692	0.087	4	126.3732	0.061	10	126.3732	0.061	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5360	0.000	1	125.3640	0.039	3	125.3640	0.039	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2780	0.185	2	125.3640	0.039	3	125.3640	0.039	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]I)(N[5a]C[5a,6]C)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2430	0.000	1	125.2430	0.000	1	125.2430	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H)	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.2375	0.103	2	126.2375	0.011	2	126.2375	0.011	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.0190	0.000	1	124.0190	0.000	1	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.5940	0.144	2	125.5940	0.021	2	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|Ge<3>,1|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Ge<3>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.2750	0.250	2	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<3>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7020	0.048	2	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.4880	0.000	1	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.3635	0.015	2	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8419	0.131	7	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|P<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8360	0.000	1	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8110	0.000	1	126.5443	0.172	16	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	H(C[5a]C[5a]N[5a])	125.4650	0.000	1	125.4650	0.000	1	126.2690	0.549	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ag)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|Ag<4>,1|C<3>}	C[5a](N[5a]C[5a]Ag)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	132.2130	0.000	1	132.2130	0.000	1	132.2130	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	102.8970	0.000	1	107.1860	36.791	2	107.1860	36.791	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-1:	C[5a]-3:	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]O)(N[5a]C[5a]C)(H){1|Cd<4>,1|N<3>}	C[5a](N[5a]C[5a]Cd)(C[5a]N[5a]H)(O){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	111.4750	0.000	1	107.1860	36.791	2	107.1860	36.791	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|B<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.1057	0.041	3	126.1057	0.002	3	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.0633	0.090	3	126.0633	0.008	3	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.1930	0.000	1	126.4582	0.046	4	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.5467	0.149	3	126.4582	0.046	4	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.7550	0.000	2	126.7550	0.000	2	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.9380	0.000	1	126.9380	0.000	1	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.6570	0.000	1	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.3041	0.115	8	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]N[5,5a]C[5a])	126.4657	0.078	4	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.9870	0.000	1	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<3>}	H(C[5a]N[5,5a]C[5a])	128.9660	4.046	3	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	132.2620	0.000	1	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.3920	0.000	1	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){2|C<4>}	H(C[5a]N[5,5a]C[5a])	128.2297	2.973	4	127.3222	4.900	23	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]Si[3x5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>,3|N<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<6>,1|C<3>}	H(C[5a]N[5,5a]C[5a])	124.9349	0.154	7	124.9349	0.024	7	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	H(C[5a]N[5,5a]C[5a])	124.8975	0.056	2	124.8975	0.003	2	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]Si[4,5,5]C[5,5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(H){1|Si<5>,1|C<3>}	H(C[5a]N[5,5a]C[5a])	124.9275	0.206	4	124.9275	0.043	4	126.4336	3.273	49	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,5a]C[5a])	125.3524	0.111	7	125.3524	0.012	7	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	H(C[5a]N[5a,5a]C[5a])	125.5350	0.000	1	127.1303	7.408	4	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<2>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	125.9070	0.000	1	127.1303	7.408	4	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	H(C[5a]N[5a,5a]C[5a])	128.5395	3.770	2	127.1303	7.408	4	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)2(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)2(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	126.4960	0.000	1	126.3270	0.022	3	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)2(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)2(H){2|C<3>}	H(C[5a]N[5a,5a]C[5a])	126.2610	0.000	1	126.3270	0.022	3	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)2(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,5a]H)2(H){2|C<3>}	H(C[5a]N[5a,5a]C[5a])	126.2240	0.000	1	126.3270	0.022	3	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	126.5860	0.000	1	126.5860	0.000	1	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	126.2977	0.247	3	126.2977	0.061	3	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)2(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)2(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	126.6520	0.000	1	126.6520	0.000	1	126.1632	1.742	19	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.0880	0.000	1	127.0880	0.000	1	126.7340	0.321	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>,2|N<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|B<4>,1|S<2>}	H(C[5a]N[5a,5a]C[5a])	126.1190	0.117	2	126.1190	0.014	2	126.7340	0.321	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,5a]C[5a])	127.1330	0.000	1	127.1330	0.000	1	126.7340	0.321	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]C)(H){2|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.2110	0.000	1	127.2110	0.000	1	126.7340	0.321	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H)	H(C[5a]N[5a,6,6]C[5a])	C[5a](N[5a,6,6]C[5a,6,6]P[3x6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6,6]H)(C[5a]N[5a,6,6]H)(H){1|C<4>,1|P<3>}	H(C[5a]N[5a,6,6]C[5a])	131.0427	1.692	3	131.0427	2.864	3	131.0427	2.864	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	H(C[5a]N[5a,6,6a]C[5a])	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6,6a]C[5a])	126.4070	0.000	1	126.1786	0.062	10	126.1786	0.062	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	H(C[5a]N[5a,6,6a]C[5a])	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6,6a]C[5a])	126.1800	0.037	2	126.1786	0.062	10	126.1786	0.062	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	H(C[5a]N[5a,6,6a]C[5a])	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6,6a]C[5a])	126.2930	0.327	3	126.1786	0.062	10	126.1786	0.062	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H)	H(C[5a]N[5a,6,6a]C[5a])	C[5a](N[5a,6,6a]C[5a,6,6a]B[6,6,6a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a,6,6a]H)(N[5a]C[5a,6,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6,6a]C[5a])	126.0350	0.240	4	126.1786	0.062	10	126.1786	0.062	10	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6]B[6])(C[5a]C[5a,6]H)(H){1|N<3>,2|C<3>,2|F<1>}	C[5a](C[5a,6]C[5a,6,6]C[6,6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.3170	0.000	1	124.3170	0.000	1	124.8185	0.503	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]H)(H){4|C<3>}	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	125.3200	0.000	1	125.3200	0.000	1	124.8185	0.503	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]Cl)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(Cl)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]Cl)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(Cl){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.6985	0.207	2	125.6985	0.043	2	125.6985	0.043	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]B[6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	124.3800	0.259	2	124.3800	0.067	2	125.1563	0.454	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|H<1>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	126.0820	0.000	1	125.5987	0.181	3	125.1563	0.454	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.4310	0.000	1	125.5987	0.181	3	125.1563	0.454	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]C[5,6])(C[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.2830	0.000	1	125.5987	0.181	3	125.1563	0.454	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]H)(H){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.3820	0.000	1	125.3820	0.000	1	125.1563	0.454	6	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	125.0528	0.178	4	125.1330	0.056	5	125.1330	0.056	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(H){1|H<1>,1|N<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Br){1|B<4>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.4540	0.000	1	125.1330	0.056	5	125.1330	0.056	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Cl)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Cl)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(Cl){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	125.5480	0.000	1	125.5480	0.000	1	125.5480	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8600	0.135	3	124.8600	0.018	3	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8870	0.252	3	124.8870	0.064	3	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	129.2410	0.000	1	129.2410	0.000	1	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8510	0.000	1	124.8510	0.000	1	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.5250	0.174	2	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.7670	0.068	2	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8869	0.591	306	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|F<1>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8375	0.286	2	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.6235	0.264	2	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	125.1010	0.373	3	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	130.3010	0.000	1	124.9009	0.431	318	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.7620	0.112	2	125.6630	0.018	6	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.6135	0.129	4	125.6630	0.018	6	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	132.5920	0.000	1	132.5920	0.000	1	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.9683	0.649	15	126.0124	0.406	17	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	126.3435	0.589	2	126.0124	0.406	17	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){2|C<3>,2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.9610	0.000	1	125.9610	0.000	1	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	126.0980	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.8750	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.8237	0.092	3	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.7935	0.125	2	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.6290	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.9080	0.099	2	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	126.0416	0.122	7	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	126.0740	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	125.9470	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.7170	0.000	1	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.8212	0.296	4	125.9079	0.034	24	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]Ga[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|Ga<6>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.1451	0.220	12	124.1451	0.048	12	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,5|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|In<6>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.1496	0.217	9	124.1496	0.047	9	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]N[6,6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]N[5a,6]C[5a])	126.4940	0.000	1	126.4940	0.000	1	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|C<4>,1|O<1>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	123.9640	0.000	1	124.3060	0.089	3	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]H)(H){1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a,6]H)(C[5a]N[5a,6]O)(H){2|C<4>}	H(C[5a]N[5a,6]C[5a])	124.4770	0.054	2	124.3060	0.089	3	125.0122	0.711	400	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(I){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	126.1440	1.894	5	126.1440	3.588	5	126.1440	3.588	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	126.8240	0.000	1	126.7930	0.005	3	126.7930	0.005	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]C)(H){2|C<3>}	H(C[5a]N[5a,6]C[5a])	126.7775	0.095	2	126.7930	0.005	3	126.7930	0.005	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6]B[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]B[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|Si<4>,3|C<3>}	C[5a](N[5a]B[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|Si<4>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H)	H(C[5a]N[5a,6a,6a]C[5a])	C[5a](N[5a,6a,6a]C[5a,6a,6a]B[3x6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6a,6a]H)(N[5a]C[5a,6a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a,6a]C[5a])	126.3835	0.231	2	126.3835	0.053	2	126.3835	0.053	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|O<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]H)(H){1|H<1>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	128.0550	0.000	1	128.0550	0.000	1	128.0550	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	131.6360	0.000	1	127.6813	11.762	3	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.7040	0.255	2	127.6813	11.762	3	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|C<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.9920	0.000	1	126.1015	0.024	2	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.2110	0.000	1	126.1015	0.024	2	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.9842	0.182	17	125.9842	0.033	17	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(H){1|I<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.8780	0.000	1	125.8780	0.000	1	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.1595	0.127	2	126.1595	0.016	2	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.1440	0.000	1	126.1216	0.006	5	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.1700	0.000	1	126.1216	0.006	5	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.0980	0.099	3	126.1216	0.006	5	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	126.2860	0.049	2	126.2860	0.002	2	126.1986	1.022	32	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]B[5a,6a]H)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.6020	0.000	1	126.6020	0.000	1	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.6795	0.071	2	126.6795	0.005	2	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|B<4>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a]C[5a])	126.1020	0.000	1	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<3>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<3>}	H(C[5a]N[5a,6a]C[5a])	125.8070	0.016	2	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a]C[5a])	126.1025	0.097	2	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a]C[5a])	125.9384	0.113	7	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|B<4>,1|C<4>,1|P<3>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a]C[5a])	125.7860	0.000	1	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Cl<1>,1|B<4>,1|C<4>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){2|B<4>}	H(C[5a]N[5a,6a]C[5a])	125.9190	0.000	1	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]B[6a])(C[5a]N[5a]H)(H){1|Ge<3>,1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|Ge<3>,1|B<4>}	H(C[5a]N[5a,6a]C[5a])	125.8610	0.349	2	125.9323	0.024	16	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	127.0970	0.000	1	127.0970	0.000	1	126.0987	0.144	20	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|N<2>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]N[5a,6a]C[5a])	126.7000	0.001	2	126.7000	0.000	2	126.7000	0.000	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9595	0.170	2	125.1613	0.137	3	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6])(C[5a]C[5a,6]H)(H){2|C<3>,2|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5650	0.000	1	125.1613	0.137	3	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	130.3440	0.000	1	125.5770	2.274	16	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.9627	1.421	4	125.5770	2.274	16	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9316	0.248	10	125.5770	2.274	16	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.7210	0.000	1	125.5770	2.274	16	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Cu)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Cu)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.2867	0.519	3	123.2867	0.269	3	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Fe)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Fe)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.4410	0.000	1	123.4410	0.000	1	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<5>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.7540	0.000	1	123.6265	0.033	2	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Rh)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.4990	0.000	1	123.6265	0.033	2	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Cl<1>,1|Si<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.0360	0.000	1	124.1602	0.021	12	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]Si)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.1715	0.148	11	124.1602	0.021	12	124.7349	1.708	37	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Br)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Br){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.5790	0.000	1	125.5790	0.000	1	125.5790	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.4750	0.000	1	125.4905	0.000	2	125.4905	0.000	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]Cl)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(Cl){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.5060	0.000	1	125.4905	0.000	2	125.4905	0.000	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:F-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]F)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(F){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	126.2443	0.085	3	126.2443	0.007	3	126.2443	0.007	3	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5x3,5x5,20x6]C[5a,6a])(C[5a]C[5a,6a]H)(H){1|C<6>,2|C<3>,4|B<6>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|B<6>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4070	0.624	2	124.4070	0.389	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Al<5>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.8430	0.096	2	123.8430	0.009	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Au)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Au)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Au<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1620	0.000	1	124.1620	0.000	1	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.0800	0.171	2	125.0800	0.029	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.6060	0.000	1	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	125.1275	0.070	2	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	125.4080	0.000	1	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.0965	0.030	2	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7280	0.000	1	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9840	0.000	1	125.0217	0.064	8	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|S<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2303	0.240	3	125.2303	0.058	3	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7800	0.102	2	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9730	0.181	4	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0370	0.000	1	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7340	2.664	5	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1940	0.000	1	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.0722	2.485	6	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.4315	0.117	2	125.5071	3.204	21	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ir<8>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1340	0.345	3	124.1340	0.119	3	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]N[5])(C[5a]C[5a,6a]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2885	0.141	2	125.2885	0.020	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.4355	0.121	2	125.4355	0.015	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Ni)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ni<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.6320	0.339	6	123.6320	0.115	6	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.4760	0.000	1	123.6585	0.067	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pd<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.8410	0.000	1	123.6585	0.067	2	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	123.6830	0.000	1	123.6830	0.000	1	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Rh<8>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4970	0.000	1	123.4970	0.000	1	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ru<9>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1290	0.000	1	124.1290	0.000	1	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.3599	0.144	26	124.3599	0.021	26	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Ti)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Ti)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|Ti<5>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.5850	0.000	1	123.5850	0.000	1	124.6851	1.239	84	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.2733	0.134	3	125.2285	0.020	4	125.2285	0.020	4	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]I)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0940	0.000	1	125.2285	0.020	4	125.2285	0.020	4	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Br-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]N[5a]H)2(Br)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(Br){1|C<3>}	H(C[5a]C[5a]N[5a])	126.8930	0.209	2	126.8930	0.044	2	126.8930	0.044	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(Cl)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Cl)(H){2|Cl<1>,2|C<3>}	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]H)(Cl){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]N[5a])	132.4230	0.000	1	132.4230	0.000	1	128.3810	5.124	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a]H)2(Cl)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(Cl){1|C<3>}	H(C[5a]C[5a]N[5a])	127.3395	0.019	2	127.3705	0.024	4	128.3810	5.124	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Cl-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(H)	C[5a](C[5a]N[5a]H)2(Cl)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]Cl)(H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)2(Cl){1|C<3>}	H(C[5a]C[5a]N[5a])	127.4015	0.262	2	127.3705	0.024	4	128.3810	5.124	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|N<4>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	126.2525	0.581	2	126.2525	0.337	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.7140	0.000	1	126.5856	4.944	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	128.1289	2.250	14	126.5856	4.944	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.6985	0.541	2	126.5856	4.944	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1560	0.183	8	126.5856	4.944	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Al<3>,1|P<4>}	H(C[5a]C[5a]N[5a])	125.0777	0.035	3	126.5856	4.944	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0910	0.000	1	125.8060	0.067	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.6635	0.107	2	125.8060	0.067	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6960	0.431	5	126.7528	5.532	13	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<4>}	H(C[5a]C[5a]N[5a])	125.4970	0.000	1	126.7528	5.532	13	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.8310	0.000	1	126.7528	5.532	13	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9968	0.069	4	126.7528	5.532	13	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	131.9960	0.588	2	126.7528	5.532	13	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){1|Re<12>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0490	0.074	2	126.0152	0.023	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9815	0.244	2	126.0152	0.023	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.6063	0.096	3	125.6063	0.009	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.5790	0.000	1	125.5790	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8470	0.147	2	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.7735	0.291	6	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.7610	0.000	1	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|P<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|P<3>}	H(C[5a]C[5a]N[5a])	129.0830	0.000	1	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	127.7790	3.327	5	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9898	0.821	47	126.1547	1.639	62	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|H<1>,1|S<3>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4220	0.000	1	125.5450	0.072	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|Rh<4>,1|S<3>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.8520	0.000	1	125.5450	0.072	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){2|C<3>}	H(C[5a]C[5a]N[5a])	125.3610	0.000	1	125.5450	0.072	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.8297	0.417	3	124.5440	0.227	92	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.6655	0.618	6	124.5440	0.227	92	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Co<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.4526	0.347	83	124.5440	0.227	92	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cr<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.8910	0.000	1	124.8910	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<2>,1|C<3>}	H(C[5a]C[5a]N[5a])	127.4853	2.792	3	124.4606	0.996	85	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3378	0.747	70	124.4606	0.996	85	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.4207	0.322	12	124.4606	0.996	85	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.6923	0.438	6	125.0016	1.732	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.5288	0.374	16	125.0016	1.732	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1765	0.151	4	125.0016	1.732	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Fe<8>,1|H<1>}	H(C[5a]C[5a]N[5a])	129.3615	1.162	2	125.0016	1.732	28	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|O<2>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8590	0.567	2	125.6297	0.115	6	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ge[5])(C[5a]C[5a]H)(H){1|S<1>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.5150	0.178	4	125.6297	0.115	6	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Hg<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3740	0.877	2	124.3740	0.769	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3168	0.536	22	124.3590	0.196	41	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<8>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.4145	0.318	18	124.3590	0.196	41	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ir<6>,1|N<2>}	H(C[5a]C[5a]N[5a])	124.2910	0.000	1	124.3590	0.196	41	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Li<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.9420	0.156	2	123.9420	0.024	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.2520	0.000	1	124.1067	0.051	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.1972	0.169	6	124.1067	0.051	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.0302	0.248	9	124.1067	0.051	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Mo<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.5873	1.140	6	124.5873	1.299	6	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.4350	0.000	1	126.4350	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.6739	0.322	22	126.6739	0.104	22	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	131.0998	4.306	5	131.0998	18.543	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	126.8520	0.000	1	126.8520	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4340	0.310	2	126.4058	0.122	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.1320	0.034	2	126.4058	0.122	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.8970	0.000	1	126.4058	0.122	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.4111	0.235	8	126.4111	0.055	8	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3688	0.626	55	124.3115	0.368	63	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ni<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.9180	0.175	8	124.3115	0.368	63	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.4812	0.412	32	124.4812	0.170	32	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.6689	0.573	10	124.6689	0.328	10	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Re<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.1547	0.377	34	124.1547	0.142	34	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.0630	0.000	1	124.6478	1.553	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.2274	0.431	7	124.6478	1.553	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Rh<8>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.0886	1.650	8	124.6478	1.553	16	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.8240	0.150	4	124.5889	0.306	22	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.9410	0.000	1	124.5889	0.306	22	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3196	0.288	15	124.5889	0.306	22	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ru<9>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.9620	0.041	2	124.5889	0.306	22	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9810	0.000	1	124.9810	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9060	0.030	2	124.9060	0.001	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.8180	0.000	1	124.8180	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1280	0.000	1	125.1633	0.020	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|Pd<3>,1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.0430	0.000	1	125.1633	0.020	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Si<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.3190	0.000	1	125.1633	0.020	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.9107	0.430	3	124.7376	0.102	9	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<5>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.8910	0.000	1	124.7376	0.102	9	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.4317	0.053	3	124.7376	0.102	9	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Sn<4>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.8600	0.143	2	124.7376	0.102	9	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<3>,1|C<3>}	H(C[5a]C[5a]N[5a])	128.0550	0.000	1	124.3675	0.401	51	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.2105	0.318	42	124.3675	0.401	51	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Zn<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7305	0.178	8	124.3675	0.401	51	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	126.4390	0.079	2	126.4379	0.015	12	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	126.6060	0.000	1	126.4379	0.015	12	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	126.2510	0.006	2	126.4379	0.015	12	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	126.4670	0.096	7	126.4379	0.015	12	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.2020	0.000	1	126.2020	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.3350	0.000	1	126.3350	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	133.9300	0.000	1	127.0408	3.649	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4844	0.093	10	127.0408	3.649	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.7230	0.054	3	127.0408	3.649	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6690	0.000	1	127.0408	3.649	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4408	0.185	6	126.3935	0.054	19	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.3442	0.247	12	126.3935	0.054	19	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|N<3>,2|N<2>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.7010	0.000	1	126.3935	0.054	19	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<3>}	H(C[5a]C[5a]N[5a])	125.7980	0.000	1	125.7980	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	128.7806	3.214	56	128.0531	7.977	109	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	132.7300	0.999	3	128.0531	7.977	109	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.7534	1.335	45	128.0531	7.977	109	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	128.7954	3.124	5	128.0531	7.977	109	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Ge[4,5]C[5a])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){1|Ge<5>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.1850	0.113	2	125.1850	0.013	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5530	0.000	1	125.5530	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	134.0085	0.938	2	129.9601	17.441	7	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){1|H<1>,3|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	125.6953	0.772	3	129.9601	17.441	7	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]B[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|B<4>}	H(C[5a]C[5a]N[5a])	132.3090	2.049	2	129.9601	17.441	7	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[3])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	130.7420	0.000	2	130.7420	0.000	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9600	0.427	2	126.0318	0.100	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.3230	0.000	1	126.0318	0.100	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	125.8840	0.000	1	126.0318	0.100	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.5370	0.436	2	126.5293	0.095	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.5140	0.000	1	126.5293	0.095	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	H(C[5a]C[5a]N[5a])	125.9920	0.000	1	125.9920	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.2950	0.000	1	126.6401	0.131	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6959	0.324	7	126.6401	0.131	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	127.4520	0.000	1	126.6401	0.131	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(H){1|C<3>}	H(C[5a]C[5a]N[5a])	126.5923	0.187	3	126.6401	0.131	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|C<4>}	H(C[5a]C[5a]N[5a])	126.4023	0.278	3	126.6401	0.131	15	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Cu<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1775	0.104	2	125.1775	0.011	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Mg)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Mg)(C[5a]C[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>,1|S<2>}	H(C[5a]C[5a]N[5a])	128.7470	0.195	2	128.7470	0.038	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ni<6>}	H(C[5a]C[5a]N[5a])	124.1850	0.000	1	124.1850	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]P[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,3|O<2>}	C[5a](C[5a]N[5a]H)2(H){1|P<5>}	H(C[5a]C[5a]N[5a])	126.2580	0.000	1	126.2580	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.3165	0.349	2	126.3165	0.122	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Pd<4>}	H(C[5a]C[5a]N[5a])	125.7195	0.477	4	125.7195	0.228	4	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<4>}	H(C[5a]C[5a]N[5a])	125.8655	0.276	4	125.8702	0.057	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Pt<6>}	H(C[5a]C[5a]N[5a])	125.8890	0.000	1	125.8702	0.057	5	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ru<6>}	H(C[5a]C[5a]N[5a])	128.1557	3.018	3	128.1557	9.109	3	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]N[5a]Ti)(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)2(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Ti)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(H){1|Ti<10>}	H(C[5a]C[5a]N[5a])	125.0340	0.000	1	125.0340	0.000	1	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5a](C[5a]N[5a]H)(C[5a]O[5a]O)(H){1|C<4>}	H(C[5a]C[5a]N[5a])	131.1840	0.016	2	131.1840	0.000	2	125.5566	4.036	900	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]I)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(I){2|C<3>}	H(C[5a]C[5a]N[5a])	135.2130	1.888	2	135.2130	3.564	2	129.5968	27.658	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]I)(H){1|H<1>,1|I<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(I){1|Si<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.3030	0.338	2	125.3030	0.114	2	129.5968	27.658	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[5a]N[5a]H)2(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(I){1|C<3>}	H(C[5a]C[5a]N[5a])	126.9520	0.000	1	126.9520	0.000	1	129.5968	27.658	5	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Ag)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ag)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(H){1|Ag<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	132.3060	0.000	1	132.3060	0.000	1	132.3060	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](N[5a,6]B[5a,6]C[6,6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|Si<4>,3|C<3>}	C[5a](N[5a,6]B[5a,6]C[6,6a])(C[5a]N[5a]H)(H){1|Si<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4470	0.000	1	125.4470	0.000	1	125.4470	0.000	1	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|O<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.7830	0.209	2	125.7830	0.044	2	125.7830	0.044	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:I-1:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]I)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(I){1|C<4>,1|O<1>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.7410	0.247	2	125.7410	0.061	2	125.7410	0.061	2	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Al<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Al<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.6875	0.036	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Be<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Be<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3420	0.298	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Br<1>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Br<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9630	0.173	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.1414	1.454	10	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Cl<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.7180	1.532	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Fe<8>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Fe<8>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.0360	1.502	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ga<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ga<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4270	0.180	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ga<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ga<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.8182	2.565	6	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3595	0.432	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.6926	0.865	8	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Ge<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4360	0.068	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|I<1>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|I<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3055	0.147	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|In<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|In<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3452	0.099	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Li<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Li<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.6105	0.073	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Mn<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Mn<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.5085	0.023	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Mn<6>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Mn<6>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.2540	0.000	1	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|N<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.3918	2.629	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.5171	1.165	38	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|O<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|O<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2738	0.221	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|O<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|O<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2465	0.302	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|P<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|P<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3069	0.204	7	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|P<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2970	0.192	8	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Re<6>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Re<6>,3|C<3>}	H(C[5a]C[5a]N[5a])	121.5540	0.000	1	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sc<9>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sc<9>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3955	0.456	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.5055	0.097	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.8342	0.310	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<2>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2973	1.161	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<3>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0975	0.530	4	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<4>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){1|Sn<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2812	0.877	16	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){2|Cl<1>,3|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){2|Cl<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7610	0.339	2	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){4|C<3>}	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]H)(H){4|C<3>}	H(C[5a]C[5a]N[5a])	125.7077	0.745	43	125.8546	1.618	202	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|O<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2165	0.226	2	125.9553	0.061	9	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){4|C<3>}	H(C[5a]C[5a]N[5a])	125.8807	0.207	7	125.9553	0.061	9	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]H)(H){1|Mo<6>,1|C<4>}	C[5a](N[5a]Ge[5a]C)(C[5a]N[5a]H)(H){1|Mo<6>,1|C<4>}	H(C[5a]C[5a]N[5a])	122.5105	0.529	6	122.5105	0.280	6	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Si[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]Si[5a]C)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Si[5a]C)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<4>}	C[5a](N[5a]Si[5a]C)(C[5a]N[5a]H)(H){1|Ru<5>,1|C<4>}	H(C[5a]C[5a]N[5a])	123.2260	0.728	2	123.2260	0.530	2	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|As<2>,3|C<3>}	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|As<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.2430	0.095	2	123.1639	0.059	8	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|N<2>,3|C<3>}	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.0435	0.110	2	123.1639	0.059	8	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:1:	3:	N[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|V<11>,3|C<3>}	C[5a](N[5a]Si[5a]C[6a])(C[5a]N[5a]H)(H){1|V<11>,3|C<3>}	H(C[5a]C[5a]N[5a])	123.1845	0.340	4	123.1639	0.059	8	125.6522	2.025	227	125.9351	2.222	23924	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|O<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8190	0.000	1	123.8190	0.000	1	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8280	0.000	1	123.8280	0.000	1	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|C<4>,1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){5|C<3>}	H(C[5a]C[5,5a]C[5a])	125.8610	0.000	1	125.8610	0.000	1	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|N<3>,1|O<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.7420	0.000	1	124.4016	0.147	5	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	123.8880	0.000	1	124.4016	0.147	5	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,4|C<3>}	H(C[5a]C[5,5a]C[5a])	124.5310	0.410	2	124.4016	0.147	5	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]C[5a]S[5a])(H){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.3160	0.000	1	124.4016	0.147	5	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]N[5])(C[5a]C[5a]S[5a])(H){1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.8935	0.400	4	124.8935	0.160	4	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(H){1|S<2>,2|O<1>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|H<1>,1|S<4>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	124.6550	0.000	1	124.6550	0.000	1	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]Si[5])(C[5a]C[5a]S[5a])(H){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5,5a]H)(S[5a]C[5,5a]){1|Si<4>,1|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	122.8880	0.000	1	122.8880	0.000	1	124.4738	0.548	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C[5])(H){1|N<3>,3|C<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	123.6930	0.000	1	123.6930	0.000	1	123.6930	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(O[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(O[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.5520	0.000	1	127.5520	0.000	1	127.4333	0.022	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(O[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]O[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(O[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.3740	0.148	2	127.3740	0.022	2	127.4333	0.022	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H){1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.7940	0.000	1	125.7940	0.000	1	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]O[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.3510	0.000	1	125.3510	0.000	1	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|N<3>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.9930	0.000	1	126.9930	0.000	1	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|C<4>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.4413	0.883	3	124.3272	0.190	11	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.2844	0.203	8	124.3272	0.190	11	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]N[5a,5a]C[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.5400	0.000	1	124.5400	0.000	1	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(H){1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,5a]H)(S[5a]C[5a,5a]){1|S<2>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.6050	0.000	1	124.6050	0.000	1	124.6801	0.689	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]N)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(NC){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	125.9470	0.000	1	125.9470	0.000	1	125.9470	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a,6,6]H)(C[5a]C[5a]S[5a])(S[5a]C[5a,6,6])	H(C[5a]C[5a,6,6]C[5a])	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(C[5a]C[5a]S[5a])(H){1|C<3>,1|H<1>,1|S<2>,3|C<4>}	C[5a](C[5a]C[5a,6,6]H)(C[5a]C[5a]S[5a])(S[5a]C[5a,6,6]){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6,6]C[5a])	123.6100	0.000	1	123.6100	0.000	1	123.6100	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0510	0.000	1	126.0222	0.004	4	126.0222	0.004	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|In<6>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|In<6>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0127	0.078	3	126.0222	0.004	4	126.0222	0.004	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CC){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0070	0.327	2	126.0070	0.107	2	126.1160	0.089	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3340	0.000	1	126.3340	0.000	1	126.1160	0.089	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|O<1>,2|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CN){1|C<3>,1|C<4>,2|N<2>}	H(C[5a]C[5a,6]C[5a])	126.6100	0.000	1	126.6100	0.000	1	126.6100	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3810	0.000	1	125.3810	0.000	1	125.3810	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(C[5]Se[5]N[5])(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|Se<2>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5]Se[5]N[5])(O[5a]C[5a,6a]){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7110	0.000	1	126.7110	0.000	1	126.7110	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7010	0.000	1	126.0495	0.243	2	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|C<4>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3980	0.000	1	126.0495	0.243	2	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7170	0.000	1	126.6833	0.035	4	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6720	0.229	3	126.6833	0.035	4	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6160	0.117	4	126.6160	0.014	4	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7800	0.000	1	126.7800	0.000	1	126.5524	0.103	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|N<2>,1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.2370	0.000	1	123.2945	0.007	2	125.1514	13.807	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.3520	0.000	1	123.2945	0.007	2	125.1514	13.807	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.4920	6.036	2	127.4920	36.432	2	125.1514	13.807	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.1840	0.000	1	124.1840	0.000	1	125.1514	13.807	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(C[6]C[5,6]C[6])(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[6]C[5,6]C[6])(O[5a]C[5a,6a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.1280	0.000	1	126.1280	0.000	1	126.1280	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.2220	1.657	2	125.2220	2.747	2	125.2220	2.747	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(SC[6]){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.1320	0.000	1	125.1320	0.000	1	125.1320	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|N<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6680	0.000	1	126.7735	0.022	2	126.6188	0.040	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8790	0.000	1	126.7735	0.022	2	126.6188	0.040	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5010	0.000	1	126.5010	0.000	1	126.6188	0.040	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(H){1|C<3>,1|H<1>,1|N<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4270	0.000	1	126.4270	0.000	1	126.6188	0.040	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(H){1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.6750	0.000	1	124.6750	0.000	1	124.6750	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<2>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4270	0.000	1	126.4270	0.000	1	126.3955	0.002	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3640	0.000	1	126.3640	0.000	1	126.3955	0.002	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(SC){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.6460	0.000	1	125.6460	0.000	1	125.6460	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|Br<1>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	125.8340	0.223	2	125.8471	0.025	8	125.8471	0.025	8	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(H){1|I<1>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,1|I<1>}	H(C[5a]C[5a]2)	125.8515	0.158	6	125.8471	0.025	8	125.8471	0.025	8	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.8510	0.000	1	123.5080	0.863	2	123.5080	0.863	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|H<1>}	C[5a](BC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	124.1650	0.000	1	123.5080	0.863	2	123.5080	0.863	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.9778	0.078	4	122.8339	0.025	14	122.8339	0.025	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.9045	0.067	2	122.8339	0.025	14	122.8339	0.025	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	122.6873	0.096	6	122.8339	0.025	14	122.8339	0.025	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<3>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	123.0240	0.000	1	122.8339	0.025	14	122.8339	0.025	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|N<3>}	C[5a](B[5a]N[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.8070	0.000	1	122.8339	0.025	14	122.8339	0.025	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9477	0.887	48	125.9477	0.786	48	125.9477	0.786	48	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.8142	0.545	34	122.8142	0.297	34	122.8142	0.297	34	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.6640	0.000	1	126.6640	0.000	1	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,5|C<4>}	H(C[5a]C[5a]2)	126.4098	0.136	5	126.4098	0.019	5	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.7990	0.000	1	126.7990	0.000	1	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	127.2230	0.000	1	126.9273	0.066	3	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	126.7795	0.019	2	126.9273	0.066	3	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.9710	0.270	2	126.9710	0.073	2	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|B<4>,2|H<1>}	H(C[5a]C[5a]2)	126.7380	0.000	1	126.7380	0.000	1	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5]N[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2430	0.000	1	126.6970	0.412	2	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5]N[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1510	0.000	1	126.6970	0.412	2	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	C[5a](C[5]Se[5]C[5])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4095	0.028	2	126.4095	0.001	2	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	127.0955	0.013	2	127.0955	0.000	2	126.7041	0.106	19	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5]C[5,5a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,5|C<3>}	H(C[5a]C[5a]2)	121.8020	0.000	1	121.8020	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.5420	0.000	1	124.5420	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5]C[5,5]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.0790	0.953	4	125.0790	0.909	4	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|Se<2>,1|C<3>}	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.1312	0.306	4	123.5242	0.842	5	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|C<3>,1|H<1>}	C[5a](C[5]C[5,5]Se[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|Se<2>,1|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.0960	0.000	1	123.5242	0.842	5	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|N<3>}	H(C[5a]C[5a]2)	126.4470	0.000	1	126.4470	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.7129	0.517	7	123.6120	0.311	8	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5]C[5,5a]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.9060	0.000	1	123.6120	0.311	8	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.0090	0.000	1	124.0090	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<3>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|P<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.3005	1.518	8	124.7145	2.998	13	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<4>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Os<4>,1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8680	1.953	4	124.7145	2.998	13	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|P<4>}	C[5a](C[5]C[5,6]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.4120	0.000	1	124.7145	2.998	13	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5]C[5,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	124.9540	0.000	1	124.9540	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.3280	0.000	1	124.6410	0.196	2	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.9540	0.000	1	124.6410	0.196	2	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	123.1720	0.000	1	123.5978	0.232	6	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	124.0320	0.595	2	123.5978	0.232	6	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a]2)	123.7590	0.000	1	123.5978	0.232	6	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.1580	0.000	1	123.5978	0.232	6	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|Se<2>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	123.4340	0.000	1	123.5978	0.232	6	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.0910	0.000	1	125.0910	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	118.8410	0.000	2	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	123.3560	0.000	1	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4540	0.000	1	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	124.7457	1.603	3	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	129.0740	0.000	1	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,3|H<1>}	H(C[5a]C[5a]2)	118.2260	8.054	2	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|S<4>,2|C<3>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	H(C[5a]C[5a]2)	122.7580	0.040	2	122.4809	17.585	12	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|P<4>}	C[5a](C[5]N[5]P[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,1|W<6>,2|H<1>}	H(C[5a]C[5a]2)	123.9650	0.000	1	123.9650	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|S<2>}	C[5a](C[5]N[5]S[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Al<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3040	0.000	1	126.3040	0.000	1	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Se<2>,1|H<1>,1|N<2>}	C[5a](C[5]Se[5]N[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	124.1580	0.301	2	124.1580	0.091	2	123.9032	5.089	60	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CC){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0190	0.000	1	126.0190	0.000	1	126.0190	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(OC){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3920	0.000	1	126.3920	0.000	1	127.1180	0.496	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]O)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|Br<1>,1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.7120	0.202	2	127.7120	0.041	2	127.1180	0.496	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(OC){1|B<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.6560	0.000	1	126.6560	0.000	1	127.1180	0.496	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|Br<1>,3|C<3>}	H(C[5a]C[5a]2)	125.0843	0.242	3	125.0843	0.058	3	125.2382	0.134	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	125.7000	0.000	1	125.7000	0.000	1	125.2382	0.134	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0950	0.027	2	126.0950	0.001	2	126.0950	0.001	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(CC[6a]C[6])(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(CC[6a]C[6])(O[5a]C[5a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3140	0.000	1	126.3140	0.000	1	126.0814	0.201	8	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(CC[5a]C[5])(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(CC[5a]C[5])(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.5235	0.053	2	126.5235	0.003	2	126.0814	0.201	8	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(O[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8580	0.422	5	125.8580	0.178	5	126.0814	0.201	8	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(CC[6a]C[5])(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.8746	0.642	42	122.8746	0.412	42	122.8746	0.412	42	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4500	0.000	1	126.4500	0.000	1	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.5050	0.138	3	126.5992	0.027	5	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.7405	0.069	2	126.5992	0.027	5	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN){1|C<4>}	H(C[5a]C[5a]2)	126.5350	0.000	1	126.6333	0.112	6	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CN){1|C<4>}	H(C[5a]C[5a]2)	126.6530	0.371	5	126.6333	0.112	6	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<3>}	H(C[5a]C[5a]2)	123.4085	0.040	2	123.3198	0.081	9	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|C<4>}	H(C[5a]C[5a]2)	123.2944	0.324	7	123.3198	0.081	9	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC){1|H<1>}	H(C[5a]C[5a]2)	123.7930	1.739	3	123.7930	3.023	3	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CN){1|H<1>}	H(C[5a]C[5a]2)	123.9577	0.515	3	123.9577	0.265	3	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC){1|H<1>}	H(C[5a]C[5a]2)	124.3437	1.245	3	124.3437	1.551	3	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN){1|H<1>}	H(C[5a]C[5a]2)	123.8560	0.086	2	123.8560	0.007	2	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.6087	0.217	7	123.6087	0.047	7	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CN){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.9940	0.000	1	123.9940	0.000	1	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	126.7293	0.228	4	126.7293	0.052	4	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Sn<4>}	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]H)(CC){1|Br<1>}	H(C[5a]C[5a]2)	124.2360	0.000	1	124.2360	0.000	1	124.7450	2.352	45	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NN){2|C<4>}	H(C[5a]C[5a]2)	126.3070	0.000	1	126.3070	0.000	1	125.0950	2.938	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NS){1|C<3>}	H(C[5a]C[5a]2)	123.8830	0.000	1	123.8830	0.000	1	125.0950	2.938	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.9530	0.000	1	126.9530	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9770	0.023	2	126.9770	0.001	2	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){4|C<3>}	H(C[5a]C[5a]2)	127.3777	0.200	3	127.3777	0.040	3	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.8820	0.062	2	127.8820	0.004	2	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	127.7720	0.000	1	127.7720	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	H(C[5a]C[5a]2)	127.1010	0.000	1	127.1010	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	127.2593	0.182	3	127.0490	0.101	5	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.7335	0.087	2	127.0490	0.101	5	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.5555	2.466	2	126.5555	6.080	2	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4787	0.852	3	128.9990	12.846	5	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|Mg<6>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|Mg<6>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	132.7795	1.514	2	128.9990	12.846	5	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.5020	0.000	1	127.5020	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|C<3>,1|S<2>,1|S<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a]2)	127.0700	0.000	1	127.0700	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	127.3440	0.000	1	127.3440	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	127.5084	0.179	5	127.5084	0.032	5	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]O[5a]C)(H){1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.9910	0.000	1	127.9910	0.000	1	127.5638	2.462	31	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8913	0.264	3	126.8994	0.154	18	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9010	0.421	15	126.8994	0.154	18	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2460	0.028	2	127.2460	0.001	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3565	0.056	2	126.3565	0.003	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|C<3>}	H(C[5a]C[5a]2)	123.9630	0.000	1	123.9630	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OH){1|C<3>}	H(C[5a]C[5a]2)	124.4300	0.038	2	124.4300	0.001	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OH){1|C<2>}	H(C[5a]C[5a]2)	123.2530	0.000	1	123.2530	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]C)(H){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(OC){1|C<3>}	H(C[5a]C[5a]2)	125.9460	0.000	1	125.9460	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	H(C[5a]C[5a]2)	124.2336	1.247	5	124.1222	0.946	12	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OC){1|H<1>}	H(C[5a]C[5a]2)	124.0426	0.824	7	124.1222	0.946	12	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OCu)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(OCu){1|H<1>}	H(C[5a]C[5a]2)	123.5260	0.348	2	123.5260	0.121	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(OC){1|H<1>}	H(C[5a]C[5a]2)	123.4440	0.920	3	123.4440	0.846	3	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	124.1810	0.000	1	124.2705	0.016	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	124.3600	0.000	1	124.2705	0.016	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC[6a]){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	127.7400	0.000	1	127.7400	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(OC){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.7555	0.124	2	123.7555	0.015	2	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(OH){2|C<3>}	H(C[5a]C[5a]2)	127.5770	0.000	1	127.5770	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(OC){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	124.9220	0.000	1	124.9220	0.000	1	125.4227	2.586	51	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<2>,1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<2>,4|C<3>}	H(C[5a]C[5a]2)	126.5940	0.000	1	126.3808	0.056	10	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.6425	0.028	2	126.3808	0.056	10	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0700	0.007	2	126.3808	0.056	10	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.3240	0.184	4	126.3808	0.056	10	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){5|C<3>}	H(C[5a]C[5a]2)	126.4930	0.000	1	126.3808	0.056	10	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8575	0.176	2	126.9810	0.061	3	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.2280	0.000	1	126.9810	0.061	3	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.8300	0.000	1	126.1290	0.179	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4280	0.000	1	126.1290	0.179	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<2>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2595	0.210	2	127.2595	0.044	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.8980	0.000	1	125.2160	7.096	7	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8360	0.486	3	125.2160	7.096	7	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.2940	0.000	1	125.2160	7.096	7	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	121.4060	1.097	2	125.2160	7.096	7	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8660	0.000	1	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6147	0.059	3	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6825	0.260	2	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2380	0.000	1	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1880	0.614	2	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|N<2>,3|H<1>}	H(C[5a]C[5a]2)	126.6540	0.000	1	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4442	0.131	4	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.1410	0.000	1	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6110	0.195	2	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	126.2283	0.601	3	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.6820	0.000	1	126.6119	0.149	21	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.8470	0.000	1	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	126.8413	0.072	3	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7730	0.279	2	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3344	1.735	9	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8190	0.417	2	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.7290	0.131	16	126.6736	0.850	33	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6220	0.000	1	127.0945	0.447	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.5670	0.000	1	127.0945	0.447	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>,2|N<2>}	H(C[5a]C[5a]2)	125.7365	0.019	2	125.7365	0.000	2	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1310	0.000	1	126.1310	0.000	1	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	127.6420	0.929	2	127.4003	0.607	3	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9170	0.000	1	127.4003	0.607	3	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8010	0.000	1	126.8010	0.000	1	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(O[5a]N[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.0605	0.299	4	128.0605	0.090	4	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]N[5a]C)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(O[5a]N[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.8380	0.000	1	127.8380	0.000	1	126.6086	1.160	92	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0370	0.000	1	126.0370	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	H(C[5a]C[5a]2)	126.1320	0.103	3	126.1320	0.011	3	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(SC[5a]){1|H<1>}	H(C[5a]C[5a]2)	123.8100	0.000	1	123.8100	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.3070	0.000	1	123.3070	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SC[5a]){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.5235	0.166	4	123.5235	0.027	4	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(SNi)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(SNi){1|C<3>}	H(C[5a]C[5a]2)	124.8245	0.349	2	124.8245	0.122	2	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]){1|S<4>,3|C<3>}	H(C[5a]C[5a]2)	125.6720	0.000	1	125.6720	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC){3|C<3>}	H(C[5a]C[5a]2)	126.3130	0.000	1	126.3130	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]){3|C<3>}	H(C[5a]C[5a]2)	125.9120	0.000	1	125.9120	0.000	1	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(SNi)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(SNi){1|C<3>}	H(C[5a]C[5a]2)	125.5835	0.156	2	125.5835	0.024	2	124.9622	1.369	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.9600	0.000	1	123.9600	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	121.9260	0.000	1	121.9555	0.002	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	121.9850	0.000	1	121.9555	0.002	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[5,5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]C[5,5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,5|C<3>}	H(C[5a]C[5a]2)	121.3420	0.000	1	121.3420	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|B<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.7625	0.016	2	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<2>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	122.3660	0.000	1	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.9430	0.000	1	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	122.9870	0.000	1	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8542	0.706	8	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	122.1795	0.119	4	122.6690	0.316	17	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.6765	0.381	2	123.2804	0.174	5	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.8900	0.000	1	123.2804	0.174	5	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|Si<4>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.0795	0.054	2	123.2804	0.174	5	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C[5])(H){1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9000	0.000	1	122.9000	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]F)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.5850	0.000	1	124.5850	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|N<3>}	H(C[5a]C[5a]2)	122.6560	0.000	1	122.6560	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.9550	0.759	5	123.8951	0.510	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.3330	0.000	1	123.8951	0.510	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5,5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.1580	0.000	1	123.8951	0.510	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5,5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.5080	1.086	6	124.5080	1.179	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.2900	0.431	2	125.2900	0.186	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.2410	0.000	1	128.2410	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	122.9500	0.000	1	122.9500	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3980	0.205	2	123.3980	0.042	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	124.1320	0.000	1	124.1320	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.3870	0.000	1	124.9363	1.077	4	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a,6a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.4527	0.126	3	124.9363	1.077	4	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.8990	0.000	1	123.4129	0.057	11	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,1|S<2>,3|H<1>}	H(C[5a]C[5a]2)	123.0680	0.000	1	123.4129	0.057	11	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4750	0.089	4	123.4129	0.057	11	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3350	0.193	5	123.4129	0.057	11	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.0820	0.000	1	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.2095	0.289	2	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3275	0.216	2	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.5129	0.411	9	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.4460	0.000	1	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.5670	0.007	2	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.6520	0.668	6	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.3085	0.120	2	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	130.9360	0.000	1	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	124.3260	0.000	1	123.8571	2.236	27	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	124.2700	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	124.4760	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	124.5133	3.278	6	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1410	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2525	0.712	2	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|N<2>,3|H<1>}	H(C[5a]C[5a]2)	124.5050	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	123.0030	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.5945	0.135	4	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.7510	0.000	1	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.5500	0.921	2	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.0574	0.430	7	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	121.2006	3.125	8	123.5776	6.640	35	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	123.5370	0.000	1	124.3870	2.031	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.1500	0.000	1	124.3870	2.031	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9680	0.000	1	124.3870	2.031	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.7480	0.000	1	124.3870	2.031	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4595	0.243	2	124.3870	2.031	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.1714	0.531	5	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4475	0.272	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.8284	1.086	9	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.5691	0.559	8	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.4260	0.000	1	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.4070	0.000	1	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.2804	0.200	10	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	123.2345	0.367	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.4650	0.000	1	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.5380	2.312	6	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.1385	1.523	61	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.6890	0.000	1	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.1730	0.129	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.0815	0.284	4	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.7715	1.204	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|P<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3291	0.333	17	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.2599	0.250	27	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Ge<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Ge<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4600	0.144	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3170	0.000	1	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.1263	0.304	7	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.7739	0.669	11	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<3>,3|C<3>}	H(C[5a]C[5a]2)	123.1450	0.105	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|S<2>,3|C<3>}	H(C[5a]C[5a]2)	122.5570	0.091	2	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.4670	0.175	3	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3314	0.522	178	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4540	0.031	3	123.6503	1.290	368	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.5923	0.570	4	124.3300	1.560	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.8055	0.545	2	124.3300	1.560	6	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.8550	0.000	1	123.8550	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.4100	0.000	1	123.8971	2.032	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	121.8830	0.000	1	123.8971	2.032	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.6070	0.000	1	123.8971	2.032	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.6420	0.010	2	123.8971	2.032	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	125.5480	1.493	2	123.8971	2.032	7	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.5215	0.379	6	123.3355	2.103	8	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.7775	3.630	2	123.3355	2.103	8	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	123.8750	0.000	1	123.8005	0.011	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	123.7260	0.000	1	123.8005	0.011	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|P<4>,3|C<3>}	H(C[5a]C[5a]2)	123.0880	0.084	3	123.0880	0.007	3	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pd)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pd)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pd<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.3800	0.000	1	122.3800	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pt)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]Pt)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Pt<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4420	0.000	1	123.4420	0.000	1	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]S)(H){1|C<3>,2|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<3>,2|S<2>}	H(C[5a]C[5a]2)	124.7630	0.277	2	124.7630	0.077	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(S[5a]N[5a]){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	124.5540	0.281	2	124.5540	0.079	2	123.6577	1.704	533	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]){1|H<1>}	H(C[5a]C[5a]2)	123.5280	0.000	1	123.5280	0.000	1	123.5280	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4060	0.000	1	126.4060	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.4565	0.243	2	124.4565	0.059	2	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	127.2888	0.225	5	127.4369	0.077	14	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.3403	0.153	3	127.4369	0.077	14	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	127.6940	0.146	2	127.4369	0.077	14	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.5657	0.362	4	127.4369	0.077	14	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.7430	0.000	1	127.7430	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,1|H<1>,1|P<3>,2|C<3>}	H(C[5a]C[5a]2)	127.2061	0.277	9	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.0296	0.352	7	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	127.1510	0.192	3	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1485	0.133	28	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.8325	0.315	8	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Cu<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cu<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8170	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Fe<5>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Fe<5>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.0270	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.5077	0.714	3	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.8555	0.259	4	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4850	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.1230	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6370	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.4123	1.637	4	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.1840	0.000	1	127.2111	0.356	72	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	127.0460	0.000	1	127.0460	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|Ir<6>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.7350	0.000	1	127.7350	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	127.7280	0.062	3	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.2472	1.310	14	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.6550	0.000	1	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2925	0.310	2	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.2146	0.172	15	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	127.1500	0.151	5	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Cu<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cu<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.5070	0.117	2	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<3>,1|N<2>,4|H<1>}	H(C[5a]C[5a]2)	127.4553	0.110	3	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.4698	0.980	6	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|P<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.3570	0.000	1	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.4001	0.185	14	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.4200	0.000	1	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8105	0.371	2	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.9440	0.000	1	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1310	0.008	2	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.1309	0.231	13	127.2819	0.374	85	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]N[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.3410	0.274	2	127.3410	0.075	2	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8850	0.000	1	126.9553	0.009	4	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8640	0.000	1	126.9553	0.009	4	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.0360	0.020	2	126.9553	0.009	4	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2070	0.000	1	127.7357	0.166	4	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.9120	0.249	3	127.7357	0.166	4	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.4890	0.000	1	128.4890	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	127.5235	0.086	2	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.8066	2.203	11	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|Cl<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6530	0.000	1	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	127.9220	1.474	3	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|Cl<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1290	0.000	1	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.3696	0.424	7	127.6422	2.304	25	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.5100	0.000	1	127.5544	0.011	5	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.5655	0.118	4	127.5544	0.011	5	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.8680	0.124	3	127.8680	0.015	3	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]S)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]){1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.2450	0.000	1	128.2450	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.4790	0.000	1	124.4790	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]S[5a]S)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]S[5a]){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.2710	0.000	1	124.2710	0.000	1	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	127.1450	0.451	8	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7800	0.000	1	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9161	0.355	12	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4390	0.064	2	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6039	1.837	8	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.0190	0.000	1	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9988	1.090	10	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.1166	0.926	9	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<8>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<8>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.3440	1.164	4	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<9>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Ir<9>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6110	0.000	1	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|P<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|P<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.1155	0.166	2	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Zn<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Zn<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.6270	0.000	1	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a]2)	126.9273	0.047	3	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7011	0.327	30	126.8952	0.766	92	127.1704	0.750	316	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4690	0.000	1	125.7944	0.259	8	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.0400	0.000	1	125.7944	0.259	8	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.9820	0.000	1	125.7944	0.259	8	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|I<1>,4|C<3>}	H(C[5a]C[5a]2)	126.2640	0.000	1	125.7944	0.259	8	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.6500	0.388	4	125.7944	0.259	8	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.7900	0.000	1	127.8787	0.007	3	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]O[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.9230	0.051	2	127.8787	0.007	3	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	127.6745	0.125	2	127.3606	0.075	17	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	127.2240	0.441	2	127.3606	0.075	17	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.3334	0.248	13	127.3606	0.075	17	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Br<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2800	0.739	3	126.2800	0.546	3	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3490	0.577	2	126.2194	0.090	9	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2120	0.000	1	126.2194	0.090	9	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8490	0.000	1	126.2194	0.090	9	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1893	0.294	3	126.2194	0.090	9	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.3240	0.146	2	126.2194	0.090	9	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[5])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.5110	0.000	1	125.5110	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]F)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2660	0.000	1	126.2660	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	H(C[5a]C[5a]2)	126.1960	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7290	0.029	3	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5774	0.429	5	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6130	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.3720	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5190	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<3>,1|N<2>,4|H<1>}	H(C[5a]C[5a]2)	127.7500	1.517	2	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.7000	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,2|H<1>,2|O<2>}	H(C[5a]C[5a]2)	126.6023	0.504	6	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.8228	0.683	13	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.8403	0.202	3	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|N<2>,4|H<1>}	H(C[5a]C[5a]2)	126.4985	0.360	2	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4680	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5020	0.000	1	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2265	0.182	2	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	128.1665	1.224	2	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3606	0.198	12	126.6822	0.381	57	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4120	0.000	1	126.9055	0.487	2	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(O[5a]C[5a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.3990	0.000	1	126.9055	0.487	2	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2920	0.000	1	126.2920	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]S)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1470	0.204	2	126.1470	0.041	2	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.8340	0.000	1	128.8340	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<3>,1|C<4>,1|H<1>,2|N<2>}	H(C[5a]C[5a]2)	127.6850	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<3>,1|N<2>,3|C<4>}	H(C[5a]C[5a]2)	127.9310	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	127.1920	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6480	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	127.9500	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.4380	0.000	1	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.5490	0.416	4	127.6040	0.107	10	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.9420	0.000	1	127.9420	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]N)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.5395	0.094	2	127.5395	0.009	2	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(O[5a]N[5a]){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6870	0.000	1	125.6870	0.000	1	126.7948	0.564	119	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8239	0.269	7	122.8400	0.059	9	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.8965	0.177	2	122.8400	0.059	9	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.1085	0.025	2	123.0069	0.066	8	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9900	0.355	4	123.0069	0.066	8	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.9390	0.233	2	123.0069	0.066	8	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]B)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	121.8850	0.085	2	121.8850	0.007	2	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.0600	0.161	2	124.3807	0.321	3	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Br)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Br<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.0220	0.000	1	124.3807	0.321	3	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.6580	0.214	3	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	122.8970	0.028	2	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.1380	0.000	1	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.7330	0.000	1	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8310	0.000	1	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3400	0.969	2	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.4020	0.000	1	122.8684	0.245	11	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<2>,1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9650	0.260	3	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.7120	0.137	4	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.0775	0.120	2	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.0340	0.204	2	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.8830	0.000	1	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.5635	0.196	2	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|Si<4>,1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Si<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3335	0.062	2	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|F<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3038	0.097	4	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.1010	0.368	25	123.0530	0.114	45	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|B<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3473	0.049	3	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]2)	123.4090	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3092	0.167	5	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9730	0.217	3	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Fe<8>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Fe<8>,1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	123.0590	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|F<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.5460	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.3450	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.2280	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|F<1>,2|H<1>}	H(C[5a]C[5a]2)	123.7970	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	124.9914	1.231	8	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.8007	1.633	7	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|I<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.4298	0.645	5	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	122.8063	0.222	6	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.9690	0.350	8	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.2190	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4532	0.161	4	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3380	0.642	3	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|H<1>,2|F<1>,3|C<3>}	H(C[5a]C[5a]2)	123.2240	0.400	15	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.1398	0.152	6	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.0810	0.000	1	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.3080	0.004	2	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.2370	1.557	117	123.3542	1.920	200	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(S[5a]C[5a]){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.0450	0.000	1	123.0450	0.000	1	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Ir)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]Ir)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|Ir<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8820	0.000	1	122.8820	0.000	1	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.9380	0.000	1	122.9380	0.000	1	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]P)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9930	0.291	2	122.9930	0.085	2	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]S)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(S[5a]C[5a]){2|C<3>,2|H<1>,2|S<2>}	H(C[5a]C[5a]2)	125.7080	0.303	2	125.7080	0.092	2	123.2722	1.475	285	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2683	0.243	3	126.2683	0.059	3	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.1245	0.023	2	126.1245	0.001	2	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	H(C[5a]C[5a]2)	125.8980	0.000	1	126.2180	0.205	2	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN){2|H<1>}	H(C[5a]C[5a]2)	126.5380	0.000	1	126.2180	0.205	2	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC){2|H<1>}	H(C[5a]C[5a]2)	126.0770	0.171	2	126.0770	0.029	2	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.2985	0.026	2	127.2985	0.001	2	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC){2|H<1>}	H(C[5a]C[5a]2)	125.8780	0.000	1	125.8780	0.000	1	126.3432	0.244	12	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.4880	0.160	3	126.4880	0.026	3	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5570	0.000	1	126.5570	0.000	1	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0737	0.146	9	126.0737	0.021	9	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NC[6a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6755	0.107	2	125.6755	0.011	2	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2520	0.153	19	126.2680	0.020	25	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.3227	0.010	3	126.2680	0.020	25	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NN){2|H<1>}	H(C[5a]C[5a]2)	126.3143	0.133	3	126.2680	0.020	25	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC){1|C<3>}	H(C[5a]C[5a]2)	126.9240	0.000	1	126.9240	0.000	1	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC){1|C<4>}	H(C[5a]C[5a]2)	127.3320	0.000	1	127.3320	0.000	1	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NC[5]){1|H<1>}	H(C[5a]C[5a]2)	127.4805	0.482	2	127.4805	0.232	2	126.3171	0.154	44	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(OC){2|C<3>}	H(C[5a]C[5a]2)	126.4200	0.000	1	126.4200	0.000	1	126.8040	0.295	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(OH){1|C<3>}	H(C[5a]C[5a]2)	127.1880	0.000	1	127.1880	0.000	1	126.8040	0.295	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SC){2|H<1>}	H(C[5a]C[5a]2)	126.1123	0.269	3	126.1123	0.072	3	126.1123	0.072	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.1065	0.224	2	123.1065	0.050	2	124.1596	1.784	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	123.5030	0.000	1	124.3001	1.856	15	124.1596	1.784	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	128.9840	0.000	1	124.3001	1.856	15	124.1596	1.784	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	123.9045	0.530	6	124.3001	1.856	15	124.1596	1.784	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.0839	0.349	7	124.3001	1.856	15	124.1596	1.784	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:P-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(PC[5a]C[5])(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(PC[5a]C[5])(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.4035	0.063	2	126.4035	0.004	2	126.4035	0.004	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){1|Re<6>,1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2330	0.000	1	127.2330	0.000	1	127.6900	0.056	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.7196	0.085	5	127.7196	0.007	5	127.6900	0.056	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]N[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.9990	0.000	1	127.9990	0.000	1	127.6900	0.056	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.3900	0.000	1	126.3900	0.000	1	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.8220	0.000	1	125.8885	1.743	2	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(O[5a]C[5a]){1|Cu<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.9550	0.000	1	125.8885	1.743	2	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a]){1|B<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.8890	0.237	3	126.9351	0.101	7	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a]){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.9315	0.692	2	126.9351	0.101	7	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.0080	0.000	2	126.9351	0.101	7	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a]){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1110	0.000	1	127.1110	0.000	1	126.7113	0.432	11	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[6]C[5,6]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.4210	0.000	1	127.4210	0.000	1	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.0877	0.492	3	123.5424	0.287	8	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	124.0945	0.515	2	123.5424	0.287	8	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|I<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.6880	0.000	1	123.5424	0.287	8	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5a]2)	123.5995	0.008	2	123.5424	0.287	8	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6]C[6,6a]C[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	123.5470	0.000	1	123.5470	0.000	1	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	123.6970	0.027	2	123.7117	0.092	9	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.7020	0.113	2	123.7117	0.092	9	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.1715	0.026	2	123.7117	0.092	9	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	123.4220	0.000	1	123.7117	0.092	9	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<2>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|N<2>,1|S<2>,3|H<1>}	H(C[5a]C[5a]2)	123.4210	0.212	2	123.7117	0.092	9	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	128.1440	0.000	1	126.8630	3.282	2	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,2|S<2>}	H(C[5a]C[5a]2)	125.5820	0.000	1	126.8630	3.282	2	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>,1|S<2>,2|N<3>}	H(C[5a]C[5a]2)	124.7630	0.000	1	124.7630	0.000	1	124.1455	1.756	22	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(H){4|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4573	0.329	3	127.4573	0.108	3	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	127.2970	0.004	2	127.3323	0.002	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.3330	0.000	1	127.3323	0.002	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|Ir<6>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.4020	0.000	1	127.3323	0.002	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.5720	0.124	2	127.3976	0.030	5	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	127.2813	0.027	3	127.3976	0.030	5	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.3220	0.000	1	127.3220	0.000	1	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|B<4>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.3585	0.619	4	127.4574	0.320	31	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.4800	0.578	26	127.4574	0.320	31	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2640	0.000	1	127.4574	0.320	31	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C)(H){2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,4|C<3>}	H(C[5a]C[5a]2)	127.5780	0.000	1	127.5780	0.000	1	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9280	0.024	2	127.0312	0.064	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4080	0.000	1	127.0312	0.064	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8610	0.000	1	127.0312	0.064	4	127.4060	0.226	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.6300	1.251	3	126.7524	1.367	5	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9360	1.492	2	126.7524	1.367	5	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.3642	0.182	4	126.4113	0.082	12	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6340	0.088	3	126.4113	0.082	12	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3305	0.370	2	126.4113	0.082	12	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8190	0.000	1	126.4113	0.082	12	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0485	0.226	2	126.4113	0.082	12	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9100	0.000	1	125.9100	0.000	1	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.4813	0.099	4	126.7489	0.478	10	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.9273	0.871	6	126.7489	0.478	10	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|H<1>,2|N<2>}	H(C[5a]C[5a]2)	126.4220	0.000	1	126.6130	0.025	4	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6515	0.152	2	126.6130	0.025	4	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.7270	0.000	1	126.6130	0.025	4	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1797	0.717	3	126.1797	0.514	3	126.5454	0.395	35	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.2870	0.000	1	123.2870	0.000	1	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.0426	0.176	5	123.0426	0.031	5	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	122.6600	0.267	4	122.6600	0.071	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){2|C<4>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.3050	0.011	2	123.3050	0.000	2	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	120.5215	2.792	2	120.5215	7.797	2	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.3680	0.027	2	123.4963	0.050	3	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.7530	0.000	1	123.4963	0.050	3	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4960	0.069	2	123.2417	0.050	7	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,2|N<2>,3|C<3>}	H(C[5a]C[5a]2)	123.1400	0.168	5	123.2417	0.050	7	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[5,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6460	1.895	4	126.6460	3.593	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0250	0.000	2	126.0250	0.000	2	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|H<1>,2|N<2>}	H(C[5a]C[5a]2)	123.1427	0.195	3	123.1427	0.038	3	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.2635	0.076	2	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.2080	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9090	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8310	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3180	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.2910	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.9580	0.166	4	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Si<4>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<2>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.2305	0.258	2	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.1725	0.575	2	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9125	0.312	4	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8370	0.000	1	123.3104	0.665	20	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.3640	0.000	1	124.8280	5.164	6	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.9550	1.343	3	124.8280	5.164	6	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.5080	0.000	1	124.8280	5.164	6	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[5a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.2310	0.000	1	124.8280	5.164	6	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6,6a]C[5a,6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.1120	0.000	1	124.1120	0.000	1	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.0130	0.000	1	127.0130	0.000	1	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.6540	0.000	1	124.7605	3.391	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.6320	0.000	1	124.7605	3.391	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.2690	0.000	1	124.7605	3.391	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.4870	0.000	1	124.7605	3.391	4	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.2190	0.000	1	124.2190	0.000	1	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.2220	0.000	1	124.1811	0.454	10	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	124.4289	0.482	8	124.1811	0.454	10	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.1580	0.000	1	124.1811	0.454	10	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.1497	0.167	4	123.9759	1.130	13	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.7007	0.957	7	123.9759	1.130	13	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.0915	0.004	2	123.9759	1.130	13	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3555	0.186	2	124.1054	1.799	5	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.1380	1.894	2	124.1054	1.799	5	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a,6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.5400	0.000	1	124.1054	1.799	5	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.3015	0.131	4	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<2>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.4370	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.0750	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	123.4232	0.098	5	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.5080	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.2058	0.778	12	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.1085	1.992	8	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.8263	0.731	4	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|I<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.2160	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	122.6170	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,1|O<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	122.9970	0.049	2	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.0758	0.895	6	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.1690	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.5950	0.000	1	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3749	0.178	14	123.6335	0.874	62	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(H){1|O<2>,2|C<3>}	C[5a](C[6a]C[6a]O[6a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	123.6940	0.000	1	123.6940	0.000	1	123.7618	1.614	157	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](N[5]C[5,5,6]S[5])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|S<4>}	C[5a](N[5]C[5,5,6]S[5])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,2|O<1>,4|C<4>}	H(C[5a]C[5a]2)	127.4920	0.061	2	127.4920	0.004	2	127.4920	0.004	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|B<4>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(NN){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.8460	0.000	1	125.8460	0.000	1	125.4696	0.072	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NN){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	125.3203	0.191	3	125.3203	0.036	3	125.4696	0.072	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(NN){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5410	0.000	1	125.5410	0.000	1	125.4696	0.072	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	124.8007	3.069	4	124.8007	9.419	4	124.8007	9.419	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]O)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.8650	0.572	4	126.8650	0.327	4	126.8650	0.327	4	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	124.7777	2.953	3	124.7777	8.718	3	125.1908	4.679	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8105	0.018	2	125.8105	0.000	2	125.1908	4.679	5	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.3600	0.000	1	125.3600	0.000	1	125.3600	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(SC[6a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.3330	0.000	1	125.3330	0.000	1	125.1743	0.055	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]S)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(SC){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.0950	0.269	2	125.0950	0.072	2	125.1743	0.055	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.0395	0.013	2	126.0395	0.000	2	126.0395	0.000	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4885	0.087	6	126.4885	0.008	6	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ir<6>,1|H<1>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(NN){2|H<1>}	H(C[5a]C[5a]2)	127.2540	0.000	1	127.2540	0.000	1	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(NC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9920	0.000	1	125.9920	0.000	1	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1880	0.000	1	127.1880	0.000	1	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5380	0.376	17	126.5380	0.142	17	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4395	0.121	2	126.4395	0.015	2	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2320	0.168	2	126.2320	0.028	2	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(NC[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3955	0.353	2	126.3955	0.125	2	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	127.5151	0.261	11	127.3785	0.112	15	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.0030	0.194	4	127.3785	0.112	15	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NN){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.0560	0.000	1	127.0560	0.000	1	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(NC[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|Cu<4>}	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(NC[5a]){1|H<1>}	H(C[5a]C[5a]2)	127.7880	0.000	1	127.7880	0.000	1	126.8197	0.293	49	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|H<1>,1|O<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	129.1380	0.000	1	129.1380	0.000	1	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]N[5a]2)(H){1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]O[5a]){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	128.8240	0.000	1	128.8240	0.000	1	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	127.5955	0.425	2	127.7735	0.104	4	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.9515	0.063	2	127.7735	0.104	4	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	128.0690	0.175	2	128.1117	0.021	3	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.1970	0.000	1	128.1117	0.021	3	128.1546	0.294	9	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(OC[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(OC[6a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1165	0.234	4	127.1165	0.055	4	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]O)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.4075	0.053	2	127.4075	0.003	2	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	H(C[5a]C[5a]2)	127.9330	0.000	1	127.9330	0.000	1	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	127.5920	0.000	1	127.5920	0.000	1	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OS){3|C<3>}	H(C[5a]C[5a]2)	127.9480	0.000	1	127.9480	0.000	1	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.9842	0.338	5	128.0403	0.110	6	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OC){3|C<3>}	H(C[5a]C[5a]2)	128.3210	0.000	1	128.0403	0.110	6	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.5715	0.794	4	126.8174	0.775	5	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(OH){3|C<3>}	H(C[5a]C[5a]2)	127.8010	0.000	1	126.8174	0.775	5	127.4541	0.466	20	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O[5a])(H){1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(O[5a]N[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.4600	0.000	1	128.4600	0.000	1	128.4600	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	129.5360	0.908	2	126.6795	11.204	4	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	123.8230	0.385	2	126.6795	11.204	4	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	123.7725	0.578	4	123.8031	0.177	7	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|P<4>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|P<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.8440	0.160	3	123.8031	0.177	7	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	124.2530	0.000	1	124.0258	0.144	5	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.3050	0.000	1	124.0258	0.144	5	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.8570	0.426	3	124.0258	0.144	5	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(H){1|B<3>,1|C<3>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<3>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.2680	0.000	1	124.2680	0.000	1	124.5728	3.671	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	N[6]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H)	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](N[6]C[6,6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	123.6230	0.041	2	123.6230	0.002	2	123.6230	0.002	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	Si-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|H<1>}	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	122.6800	0.000	1	122.8317	0.017	3	122.8317	0.017	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	Si-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H)	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(H){1|Si<3>}	C[5a](SiC[6a]Si[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<3>,1|H<1>}	H(C[5a]C[5a]2)	122.9075	0.018	2	122.8317	0.017	3	122.8317	0.017	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	126.0870	0.000	1	126.5410	0.470	3	127.0847	0.615	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.7680	0.795	2	126.5410	0.470	3	127.0847	0.615	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	127.6283	0.425	3	127.6283	0.180	3	127.0847	0.615	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H){1|C<4>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	125.4970	0.100	2	125.4970	0.010	2	125.4970	0.010	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0820	0.000	1	125.0820	0.000	1	125.1470	0.008	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2120	0.000	1	125.2120	0.000	1	125.1470	0.008	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NC[5]){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9220	0.000	1	124.9220	0.000	1	126.6280	5.815	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	129.2410	0.000	1	129.2410	0.000	1	126.6280	5.815	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.4013	2.525	4	126.4013	6.377	4	126.6280	5.815	6	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|Br<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4135	0.064	2	125.5787	0.084	3	125.5787	0.084	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(OC[6]){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.9090	0.000	1	125.5787	0.084	3	125.5787	0.084	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1730	0.106	2	125.1730	0.011	2	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>,2|N<2>}	H(C[5a]C[5a]N[5a])	126.4940	0.000	1	125.7160	1.211	2	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9380	0.000	1	125.7160	1.211	2	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.1017	1.897	3	127.1017	3.600	3	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[5a]){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0030	0.000	1	125.0030	0.000	1	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6195	0.555	2	125.0174	0.136	7	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1766	0.125	5	125.0174	0.136	7	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(SC[6a]){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.0310	0.000	1	127.0310	0.000	1	125.6399	1.410	16	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7040	0.000	1	124.7040	0.000	1	124.9333	0.083	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Se-2:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Se)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SeC[6a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0480	0.294	2	125.0480	0.087	2	124.9333	0.083	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<2>}	H(C[5a]C[5a]N[5a])	125.6030	0.027	3	125.6566	0.006	5	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CN){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.7370	0.052	2	125.6566	0.006	5	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CN){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8300	0.000	1	125.8300	0.000	1	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.0143	0.117	3	126.0143	0.014	3	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|Si<4>,1|C<3>}	C[5a](C[5a]C[5a]Si)(C[5a]N[5a]H)(CC){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.6660	0.000	1	125.6660	0.000	1	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]B)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]B)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN){1|B<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7350	0.000	1	125.7350	0.000	1	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]B)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]B)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CN){1|B<4>}	H(C[5a]C[5a]N[5a])	125.9280	0.000	1	125.9280	0.000	1	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(CC){1|H<1>}	H(C[5a]C[5a]N[5a])	126.3660	0.255	2	126.3660	0.065	2	125.8726	0.074	14	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(NN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(NN){1|C<4>}	H(C[5a]C[5a]N[5a])	126.2550	0.000	1	126.2550	0.000	1	126.4415	0.070	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-2:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|Cl<1>}	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]H)(NC){1|H<1>}	H(C[5a]C[5a]N[5a])	126.6280	0.000	1	126.6280	0.000	1	126.4415	0.070	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	129.4887	3.095	3	128.7792	6.281	5	128.5757	6.160	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]H)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]C[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.7150	1.481	2	128.7792	6.281	5	128.5757	6.160	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	H(C[5a]C[5a]N[5a])	127.6613	0.087	3	128.5943	7.173	11	128.5757	6.160	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	128.9441	3.120	8	128.5943	7.173	11	128.5757	6.160	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|N<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	127.3540	0.000	1	127.3540	0.000	1	128.5757	6.160	17	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:O-2:	C[5a]-3:	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(OC){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7650	0.277	2	125.7650	0.077	2	125.7650	0.077	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6]){3|C<3>}	H(C[5a]C[5a]N[5a])	125.9310	0.000	1	125.9310	0.000	1	126.1530	0.040	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	H(C[5a]C[5a]N[5a])	126.2640	0.074	2	126.2640	0.005	2	126.1530	0.040	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:Se-2:	C[5a]-3:	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]Se)(N[5a]C[5a]S)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(SeC[6a]){1|C<4>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.7950	0.000	1	125.7950	0.000	1	125.7950	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]2)(H){1|N<2>,1|N<3>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.0400	0.000	1	127.0400	0.000	1	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|Cl<1>,1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	126.7950	0.000	1	127.4777	3.933	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.1150	0.000	1	127.4777	3.933	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.6868	2.387	5	127.4777	3.933	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.8137	0.061	3	127.1503	0.831	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){2|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	127.5083	1.458	3	127.1503	0.831	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	127.0860	0.000	1	127.1503	0.831	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.5380	0.000	1	127.4170	0.073	4	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){2|C<3>,2|N<2>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.7400	0.000	1	127.4170	0.073	4	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.1840	0.000	1	127.4170	0.073	4	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.2060	0.000	1	127.4170	0.073	4	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]O)(H){3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.6400	0.000	1	127.6400	0.000	1	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.4960	0.000	1	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.8340	0.000	1	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Cl<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	133.8413	1.672	3	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|F<1>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.4280	0.139	2	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|I<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.2783	3.443	3	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.2770	0.000	1	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	130.0860	3.838	2	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.1652	0.432	6	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,1|P<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.9570	0.000	1	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.3890	0.000	1	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-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])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.8113	1.536	72	128.0187	3.690	93	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]2)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]2)(H){1|N<2>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.0090	0.000	1	128.0090	0.000	1	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|B<3>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.2150	0.000	1	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.6755	0.108	2	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.1220	0.066	2	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.0895	0.544	2	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	131.4347	3.697	3	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.6959	1.344	73	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	127.3460	0.000	1	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	128.5010	2.146	7	127.8675	2.561	91	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.4740	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.0490	0.228	3	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.7410	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.5540	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Mn<8>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.6010	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){2|C<4>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.5390	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){5|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	131.0080	0.000	1	127.7849	1.545	9	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[5a]N[5a]H)(C[6a]N[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,1|N<2>,1|N<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]N[6a]2)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.6200	0.000	1	127.6200	0.000	1	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.2285	0.848	2	127.5674	0.357	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.2140	0.169	3	127.5674	0.357	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){4|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.4365	0.293	2	127.5674	0.357	7	127.8698	2.816	222	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|H<1>,1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8930	0.000	1	126.8930	0.000	1	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){4|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0370	0.000	1	127.0370	0.000	1	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(H){1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.9474	1.182	18	127.9474	1.397	18	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.1120	0.000	1	127.1120	0.000	1	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.4030	0.000	1	127.4030	0.000	1	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0450	0.000	1	127.0450	0.000	1	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.9465	1.833	22	127.9465	3.360	22	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0310	0.000	1	127.3136	0.036	5	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.3842	0.120	4	127.3136	0.036	5	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.5920	0.000	1	127.7772	0.030	4	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.8390	0.149	3	127.7772	0.030	4	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C[6])(H){4|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	H(C[5a]C[5a]N[5a])	127.8165	0.298	2	127.8165	0.089	2	127.7978	1.805	56	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](N[5]C[5,6a]C[5])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){2|C<3>}	C[5a](N[5]C[5,6a]C[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.8140	0.000	1	127.8140	0.000	1	127.7685	0.004	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	N[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H)	C[5a](N[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]N[5])(N[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](N[5]C[5]N[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	127.7230	0.000	1	127.7230	0.000	1	127.7685	0.004	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a])	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]S[5a])(H){2|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]N[5a,5a]H)(S[5a]C[5a,5a]){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]N[5a,5a]C[5a])	124.1810	0.147	2	124.1810	0.022	2	124.1810	0.022	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	125.0830	0.000	1	125.0830	0.000	1	124.4650	0.296	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]In[3x6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,5|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC){1|In<6>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.1560	0.136	2	124.1560	0.018	2	124.4650	0.296	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a]C)(SC){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	126.3690	0.000	1	126.3690	0.000	1	126.3690	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]N[5a,6a]H)(SC)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	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>}	H(C[5a]N[5a,6a]C[5a])	126.2950	0.000	1	126.2950	0.000	1	126.2950	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5,5]P[5])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|P<4>,3|C<3>}	C[5a](C[5]C[5,5]P[5])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.4200	0.170	2	127.4200	0.029	2	127.4200	0.029	2	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<2>,1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	124.7610	0.000	1	124.9400	0.064	2	125.0621	0.101	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	125.1190	0.000	1	124.9400	0.064	2	125.0621	0.101	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5230	0.000	1	125.5230	0.000	1	125.0621	0.101	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CN){3|C<3>}	H(C[5a]C[5a]N[5a])	125.0080	0.309	4	125.0080	0.095	4	125.0621	0.101	7	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(CC){1|C<3>}	H(C[5a]C[5a]N[5a])	126.8090	0.000	1	126.8090	0.000	1	126.8090	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]S)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.3680	0.000	1	125.3680	0.000	1	125.9773	0.292	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]S)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(SC[6a]){3|C<3>}	H(C[5a]C[5a]N[5a])	126.2820	0.167	2	126.2820	0.028	2	125.9773	0.292	3	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|N<3>,3|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.8260	0.000	1	127.8260	0.000	1	127.8260	0.000	1	125.3621	4.575	2678	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,6a])(C[5a]C[5a,6]B)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(BC[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,6a])(C[5a]C[5a,6]B)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(BC[6a]2){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	125.5780	0.000	1	125.5780	0.000	1	125.5780	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C[6])(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C[6])(H){1|Ga<4>,1|N<3>,4|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(C[6]C[5a,6]2){1|Ga<4>,2|N<3>,5|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3890	0.000	1	126.3890	0.000	1	126.3890	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]N)(H){1|Ge<5>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(NOO){1|Ge<5>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	127.1417	0.136	3	127.1417	0.019	3	127.1417	0.019	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5,5a]H)(CC[6a]O){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3350	0.000	1	126.3350	0.000	1	126.3350	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H){1|C<4>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.0190	0.000	1	126.1065	0.015	2	126.1065	0.015	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,6a]N[5,5a])(C[5a]C[5a]C[6a])(H){1|S<4>,5|C<3>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(C[6a]C[6a]2){1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.1940	0.000	1	126.1065	0.015	2	126.1065	0.015	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	127.0465	0.189	2	127.0465	0.036	2	127.0465	0.036	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[5]H){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.7150	0.000	1	126.7150	0.000	1	126.4663	0.047	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]H)(CC[6a]C[5]){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.3420	0.017	2	126.3420	0.000	2	126.4663	0.047	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]H)(CC[5a]C[6a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[4,5,5]C[5,5a])(C[5a]N[5a]C)(H){1|Ni<4>,2|C<3>,2|C<4>}	C[5a](N[5a]C[5,5a]Ni)(C[5a]C[5,5a]H)(CC[5a]C[6a]){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.4975	0.230	2	126.4975	0.053	2	126.6813	0.063	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5,5a]Zn)(C[5a]C[5,5a]H)(CC[5a]C[6a])	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a]N[5a]C)(H){1|Zn<4>,3|C<3>}	C[5a](N[5a]C[5,5a]Zn)(C[5a]C[5,5a]H)(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5,5a]C[5a])	126.8650	0.040	2	126.8650	0.002	2	126.6813	0.063	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]B)(H)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(BC[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]B)(H){4|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(BC[6a]2){1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	124.9020	0.000	1	124.9020	0.000	1	124.9020	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]C)(H){4|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.7920	0.000	1	125.7920	0.000	1	125.7920	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H){6|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|B<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.5140	0.000	1	125.5140	0.000	1	125.5140	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[6a]C[6a]N[6a])(C[5a]C[5a,5a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a,6]C[5a,6a])(C[5a]C[5a,6]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[6a]C[6a]N[6a])(C[5a]C[5a,5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.4570	0.146	2	125.4570	0.021	2	125.4570	0.021	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(CC[6a]C[5]){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	126.8930	0.000	1	126.8930	0.000	1	126.5724	0.717	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.6170	0.000	1	126.6170	0.000	1	126.5724	0.717	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(COO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	126.8960	0.000	1	126.8960	0.000	1	126.5724	0.717	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(COO){1|C<3>,1|S<2>}	H(C[5a]C[5a,5a]C[5a])	126.2280	1.556	2	126.2280	2.420	2	126.5724	0.717	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]C)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.9200	0.000	1	125.9200	0.000	1	125.9200	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,5a]Mn)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Mn<6>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,5a]Mn)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.6640	0.000	1	126.6640	0.000	1	126.4915	0.087	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,5a]Re)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Re<6>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,5a]Re)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.4817	0.134	3	126.4817	0.018	3	126.4915	0.087	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,5a]Ru)(C[5a]C[5a,5a]H)(CC[5a]C[6a])	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|Ru<6>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a,5a]Ru)(C[5a]C[5a,5a]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	126.4557	0.424	4	126.4557	0.180	4	126.4915	0.087	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6]C[6]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]C[6])(H){6|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6]C[6]2){2|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.3607	0.050	4	127.3607	0.003	4	127.3607	0.003	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a,5a]C[5a])	127.0863	0.171	12	126.9793	0.226	25	126.9793	0.226	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a](N[5a]C[5a,5a]C[6a])(C[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.8806	0.635	13	126.9793	0.226	25	126.9793	0.226	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]C[6])(H)	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(C[6]C[5a,6]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]C[6])(H){1|Ga<4>,5|C<3>}	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]H)(C[6]C[5a,6]2){1|Ga<4>,3|N<3>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3110	0.000	1	126.3110	0.000	1	126.3110	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H)	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a,6]C[5a])	125.3090	0.000	1	125.2230	0.015	2	125.2230	0.015	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H)	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,5a,6]C[6])(C[5a]C[5a,5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a,5a]N[5a,5a,6]C[5a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.1370	0.000	1	125.2230	0.015	2	125.2230	0.015	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6,6]C[5a,6])(C[5a]C[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6,6]C[5a,6])(C[5a]C[5a,6]C[6a])(H){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8850	0.000	1	125.8850	0.000	1	125.8850	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.1690	0.000	1	126.1690	0.000	1	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(COO){2|C<4>}	H(C[5a]C[5a,6]C[5a])	125.9185	0.135	2	125.9185	0.018	2	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9380	0.000	1	125.9380	0.000	1	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5130	0.000	1	126.5130	0.000	1	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1150	0.000	1	126.1150	0.000	1	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(CHO){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.0430	0.000	1	126.0430	0.000	1	126.0879	0.048	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[5a]C[5a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H){1|B<4>,1|C<4>,1|S<2>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[5a]C[5a]2){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2920	0.000	1	126.2920	0.000	1	126.2230	0.004	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2){1|B<4>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1690	0.000	1	126.1885	0.001	2	126.2230	0.004	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]2)(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	126.2080	0.000	1	126.1885	0.001	2	126.2230	0.004	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6]C[5a,6]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6]C[5a,6]2){1|B<4>,2|N<3>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3115	0.019	2	126.3115	0.000	2	126.3115	0.000	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H){1|C<2>,1|C<4>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.6380	0.000	1	125.7847	0.019	3	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8580	0.081	2	125.7847	0.019	3	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8365	0.142	2	125.8542	0.061	8	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|F<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7070	0.000	1	125.8542	0.061	8	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.9300	0.342	4	125.8542	0.061	8	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|O<2>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7340	0.000	1	125.8542	0.061	8	125.8353	0.048	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCO){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.3220	0.000	1	126.3220	0.000	1	126.4220	0.077	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CHO){2|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2010	0.000	1	126.2010	0.000	1	126.4220	0.077	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.3360	0.000	1	126.5825	0.122	2	126.4220	0.077	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(COO){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.8290	0.000	1	126.5825	0.122	2	126.4220	0.077	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]S)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.2530	0.000	1	125.2530	0.000	1	124.8367	1.095	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|H<1>,2|C<2>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	123.6460	0.000	1	124.6285	1.931	2	124.8367	1.095	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|H<1>,2|C<3>,4|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.6110	0.000	1	124.6285	1.931	2	124.8367	1.095	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|B<4>,1|C<2>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7340	0.000	1	125.9225	0.071	2	125.9225	0.071	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(H){1|B<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|B<4>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	126.1110	0.000	1	125.9225	0.071	2	125.9225	0.071	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C)(H){1|Ni<4>,1|S<4>,2|C<3>}	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.6800	0.064	2	126.6800	0.004	2	126.6816	0.132	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.5100	0.000	1	126.5100	0.000	1	126.6816	0.132	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]Zn)(C[5a]C[5a,6]H)(CC[5a]C[6a])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|Zn<5>,3|C<3>}	C[5a](N[5a]C[5a,6]Zn)(C[5a]C[5a,6]H)(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5a,6]C[5a])	126.2990	0.021	2	126.2990	0.000	2	126.6816	0.132	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6,6])(C[5a]N[5a]C)(H){1|Ni<4>,3|C<3>}	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.0470	0.000	1	127.0470	0.000	1	126.6816	0.132	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a])	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]N[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6]Ni)(C[5a]C[5a,6]H)(CC[5a]C[6a]){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	127.2560	0.000	1	127.2560	0.000	1	126.6816	0.132	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	123.2360	0.000	1	125.4548	1.131	14	125.4548	1.131	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){1|O<1>,2|C<4>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8143	0.850	10	125.4548	1.131	14	125.4548	1.131	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){2|C<4>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6]C[5a])	124.5620	0.484	2	125.4548	1.131	14	125.4548	1.131	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a,6]C[5a])	125.8640	0.000	1	125.4548	1.131	14	125.4548	1.131	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a](B[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a](B[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9240	0.000	1	125.9240	0.000	1	125.9240	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(B[5a]N[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(B[5a]N[5a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7100	0.000	1	125.7100	0.000	1	125.7100	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.4830	0.000	1	127.4830	0.000	1	126.4795	0.452	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1470	0.000	1	126.1470	0.000	1	126.4795	0.452	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1440	0.122	2	126.1440	0.015	2	126.4795	0.452	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){1|N<2>,1|O<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1270	0.000	1	126.1270	0.000	1	126.1270	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4210	0.341	4	125.4210	0.117	4	125.4712	0.100	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6720	0.000	1	125.6720	0.000	1	125.4712	0.100	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6770	0.000	1	125.6770	0.000	1	125.7043	0.622	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7540	0.058	2	125.7540	0.003	2	125.7043	0.622	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6803	1.245	3	125.6803	1.550	3	125.7043	0.622	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:B[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(B[5]O[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B[5])(H){1|C<3>,1|C<4>,2|N<2>,2|O<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(B[5]O[5]2){1|C<3>,1|N<2>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	123.6210	0.000	1	123.6210	0.000	1	123.6210	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4150	0.000	1	126.4150	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]C[6a]){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2450	0.000	1	126.2450	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1380	0.000	1	126.1380	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6280	0.000	1	125.6280	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8480	0.000	1	125.7280	0.011	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6720	0.000	1	125.7280	0.011	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6640	0.000	1	125.7280	0.011	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2587	0.215	3	126.0907	0.144	4	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5870	0.000	1	126.0907	0.144	4	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]C){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3910	0.000	1	126.3910	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3280	0.136	2	126.2327	0.036	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHN){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.0420	0.000	1	126.2327	0.036	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHO){1|C<3>,1|N<3>}	H(C[5a]C[5a,6a]C[5a])	126.3390	0.000	1	126.3390	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CNO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1960	0.000	1	126.1960	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4807	0.166	3	126.4562	0.015	6	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4770	0.062	2	126.4562	0.015	6	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3410	0.000	1	126.4562	0.015	6	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7283	0.188	3	125.7283	0.035	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1870	0.000	1	126.1870	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[5]N){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	127.8870	0.000	1	127.8870	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2280	0.000	1	126.2280	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]C[5]){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2456	0.215	5	126.2456	0.046	5	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2800	0.000	1	126.2800	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9553	0.141	4	125.9553	0.020	4	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CNO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3127	0.413	16	126.3127	0.171	16	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CN[5a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4940	0.104	3	126.4940	0.011	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1044	0.699	14	126.1044	0.489	14	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[5a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7540	0.106	2	125.7540	0.011	2	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6050	0.060	3	125.6050	0.004	3	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(COO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8100	0.000	1	125.8100	0.000	1	126.1696	0.225	78	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[4])(H){1|C<4>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[4]C[4]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.8900	0.000	1	125.8900	0.000	1	125.8900	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|C<3>,1|N<2>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){2|C<3>,2|C<4>,2|O<1>}	H(C[5a]C[5a,6a]C[5a])	123.4050	0.000	1	123.4050	0.000	1	125.1234	3.111	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|P<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[5]C[5]2){1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9550	0.040	4	125.9550	0.002	4	125.1234	3.111	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5]N[5]2){1|C<3>,1|N<2>,2|C<4>,2|O<1>}	H(C[5a]C[5a,6a]C[5a])	124.3195	3.413	2	124.3195	11.650	2	125.1234	3.111	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]N[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2200	0.000	1	126.2200	0.000	1	126.3775	0.026	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]C[5a]2){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2125	0.125	2	126.2125	0.016	2	126.3775	0.026	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4010	0.100	2	126.4802	0.012	4	126.3775	0.026	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[5a]N[5a]2){1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5595	0.042	2	126.4802	0.012	4	126.3775	0.026	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]C[5a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]N[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5a]C[5a]2){1|C<3>,1|S<2>,2|H<1>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.4540	0.000	1	126.4540	0.000	1	126.3775	0.026	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6]C[6]O[6]){1|B<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4325	0.005	2	126.4325	0.000	2	126.4325	0.000	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1505	0.029	2	126.1505	0.001	2	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<2>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.3045	1.398	2	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2300	0.000	1	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|H<1>,1|P<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1490	0.000	1	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2598	1.855	6	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.4090	0.000	1	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0900	0.465	3	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4756	0.357	7	125.4074	1.328	21	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|O<2>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.7600	0.000	1	125.8447	0.185	16	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1110	0.107	3	125.8447	0.185	16	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1900	0.000	1	125.8447	0.185	16	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1520	0.092	2	125.8447	0.185	16	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7698	0.352	9	125.8447	0.185	16	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]N)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9590	0.000	1	125.9590	0.000	1	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|P<3>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]P)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8470	0.063	4	125.8470	0.004	4	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.7875	1.172	2	124.9558	1.125	6	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2670	0.000	1	124.9558	1.125	6	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6150	0.000	1	124.9558	1.125	6	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<3>,1|S<4>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6390	0.243	2	124.9558	1.125	6	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6a]C[6a]2){2|C<3>,2|H<1>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3985	0.320	2	126.3985	0.103	2	125.6010	0.815	52	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<3>,1|C<4>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.3337	0.646	3	126.5092	0.222	6	125.9860	2.101	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7885	0.166	2	126.5092	0.222	6	125.9860	2.101	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|C<4>,1|O<2>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(NCS){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.4770	0.000	1	126.5092	0.222	6	125.9860	2.101	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(NOO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	122.8470	0.000	1	122.8470	0.000	1	125.9860	2.101	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[5]C[5]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[5])(H){1|C<4>,2|N<2>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[5]C[5]2){1|C<3>,1|N<2>,2|C<4>,2|O<1>}	H(C[5a]C[5a,6a]C[5a])	125.0140	0.000	1	125.0140	0.000	1	125.0140	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(N[6]C[6]2){2|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3010	0.000	1	126.3010	0.000	1	126.3010	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1150	0.000	1	126.1150	0.000	1	126.1150	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2610	0.000	1	126.2610	0.000	1	126.1562	0.113	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7500	0.231	2	125.7500	0.053	2	126.1562	0.113	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.3660	0.028	2	126.3920	0.002	3	126.1562	0.113	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){2|C<3>,2|H<1>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.4440	0.000	1	126.3920	0.002	3	126.1562	0.113	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8083	0.145	4	126.7837	0.014	6	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.7345	0.016	2	126.7837	0.014	6	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(COO){1|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1580	0.000	1	126.1580	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCC){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.5132	0.234	4	125.5132	0.055	4	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCH){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.7690	0.051	2	125.7690	0.003	2	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCN){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.9430	0.000	1	125.9430	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cl<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]H){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.7010	0.000	1	125.7010	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]O){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8845	0.046	2	125.8845	0.002	2	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|N<3>,1|O<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHO){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6130	0.000	1	126.6130	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5]O){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1400	0.000	1	126.1400	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(COO){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.0285	0.153	2	126.0285	0.024	2	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2840	0.000	1	127.2840	0.000	1	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(CHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0280	0.023	2	127.0280	0.001	2	126.2506	0.339	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(H){1|H<1>,1|S<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a]S[5a])(C[5a]C[5a,6a]H){1|H<1>,2|N<2>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6380	0.000	1	125.6380	0.000	1	125.6380	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Cu<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Cu)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0717	0.034	3	127.0717	0.001	3	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Ir<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.6090	0.000	1	127.1870	0.143	3	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Ir<6>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9760	0.137	2	127.1870	0.143	3	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pd<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Pd)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8045	0.182	2	126.8045	0.033	2	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<4>,1|F<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2790	0.141	2	126.6560	1.426	6	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1100	1.626	3	126.6560	1.426	6	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<5>,1|H<1>,1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,6a]Pt)(C[5a]C[5a,6a]H)(C[6]C[6]N[6]){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0480	0.000	1	126.6560	1.426	6	126.8801	0.627	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9830	0.000	1	125.9830	0.000	1	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5430	0.000	1	125.5430	0.000	1	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0600	0.000	1	126.0600	0.000	1	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2000	0.017	2	125.7866	0.077	10	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6010	0.198	3	125.7866	0.077	10	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6400	0.274	2	125.7866	0.077	10	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7943	0.163	3	125.7866	0.077	10	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]Mg)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Mg<6>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Mg)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|O<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.8590	0.000	2	126.7450	0.017	6	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]Mg)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Mg<6>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Mg)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,1|S<3>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6880	0.127	4	126.7450	0.017	6	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|Si<4>,1|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1163	0.163	6	126.1163	0.027	6	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1550	0.151	2	126.1550	0.023	2	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]N[6a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.9440	0.000	1	125.9440	0.000	1	126.1026	0.177	28	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(NCH){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	126.1575	0.117	2	126.1575	0.014	2	126.1575	0.014	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1980	0.000	1	127.1980	0.000	1	127.1015	0.048	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.2750	0.000	1	127.0693	0.065	3	127.1015	0.048	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(H){1|N<2>,2|H<1>,3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.9665	0.260	2	127.0693	0.065	3	127.1015	0.048	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a,6a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0060	0.066	2	126.0060	0.004	2	126.0060	0.004	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1365	0.835	2	125.0031	3.202	7	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ir<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Ir<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2510	0.000	1	125.0031	3.202	7	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	124.8585	1.610	2	125.0031	3.202	7	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	123.3905	2.560	2	125.0031	3.202	7	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|O<2>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	128.3435	1.595	2	127.3297	4.355	3	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<5>,1|O<2>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|Zn<5>,1|C<3>}	H(C[5a]C[5a]2)	125.3020	0.000	1	127.3297	4.355	3	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7423	0.200	3	126.0945	0.523	4	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	H(C[5a]C[5a]2)	127.1510	0.000	1	126.0945	0.523	4	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5270	0.035	2	125.5270	0.001	2	125.7777	2.763	16	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.8855	0.931	2	124.8855	0.867	2	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6400	0.052	2	125.6400	0.003	2	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<2>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.4360	0.341	2	125.7332	0.246	167	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7269	0.505	153	125.7332	0.246	167	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.7247	0.235	6	125.7332	0.246	167	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.1810	0.030	2	125.7332	0.246	167	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	125.9123	0.074	4	125.7332	0.246	167	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]V)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]V){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3484	0.168	12	126.3484	0.028	12	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]W)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|W<6>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]W){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9647	0.436	8	125.9647	0.190	8	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Ni)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ni)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	125.1010	0.000	1	125.1010	0.000	1	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Pd)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]2)	124.6270	0.000	1	124.6270	0.000	1	125.7623	0.267	193	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9340	0.074	2	125.9340	0.005	2	126.3167	0.940	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C[5a](CC[4,3x6]C[5a])(N[5a]C[5a]Ru)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6995	1.493	2	126.6995	2.228	2	126.3167	0.940	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H){2|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.5855	0.203	2	125.5855	0.041	2	125.5855	0.041	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	C[5a](C[5,6]C[5,5,6]C[5,6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.8980	0.000	1	125.8980	0.000	1	125.8980	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	124.7080	0.000	1	125.6540	1.790	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5]C[5,6]C[5])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.6000	0.000	1	125.6540	1.790	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5]C[5]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	127.0060	0.000	1	127.0060	0.000	1	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[6a]O[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]N)(H){3|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[6a]O[5a])(C[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.5750	0.000	1	126.5750	0.000	1	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|P<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.8690	0.008	2	122.6617	0.080	4	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,5a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Si<4>,1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.4545	0.261	2	122.6617	0.080	4	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|P<4>,3|C<3>}	H(C[5a]C[5a]2)	122.8340	0.000	1	123.1690	0.093	3	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|S<4>,3|C<3>}	H(C[5a]C[5a]2)	123.2420	0.000	1	123.1690	0.093	3	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|S<4>,4|C<3>}	H(C[5a]C[5a]2)	123.4310	0.000	1	123.1690	0.093	3	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<3>,1|N<3>,3|C<4>}	H(C[5a]C[5a]2)	122.6427	0.372	6	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.0932	0.173	11	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	123.7620	0.000	1	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Co<4>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.8227	0.162	3	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Ir<6>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.9553	0.903	6	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.8087	0.252	3	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Pt<4>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.9410	0.000	1	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Re<6>,1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.9670	0.000	1	122.9430	0.220	32	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]P[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|P<4>}	C[5a](C[5]C[5]P[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|O<1>,4|C<3>}	H(C[5a]C[5a]2)	122.8527	0.099	3	122.8527	0.010	3	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<4>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,2|O<1>,3|C<3>}	H(C[5a]C[5a]2)	122.6070	0.000	1	122.9635	0.254	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<4>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C){2|O<1>,4|C<3>}	H(C[5a]C[5a]2)	123.3200	0.000	1	122.9635	0.254	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5]Si[5]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|Si<4>,1|C<3>,1|C<4>}	C[5a](C[5]Si[5]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){3|C<3>,3|C<4>}	H(C[5a]C[5a]2)	122.6770	0.119	2	122.6770	0.014	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H)	C[5a](C[5]C[5]N[5])(C[5a]S[5a]Cl)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H){1|Cl<1>,1|C<4>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]S[5a]Cl)(C[5a]C[5a]H){1|Cl<1>,1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	124.0160	0.000	1	124.0160	0.000	1	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5]C[5,5,6]C[5])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5]C[5,5,6]C[5])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.2040	0.000	1	123.2040	0.000	1	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]O[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C[5])(H){1|N<2>,4|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]O[5a]N){1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4570	0.000	1	125.4570	0.000	1	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,4|C<3>}	C[5a](C[5]C[5,6a]C[5])(C[5a]C[5a]H)(C[5a]S[5a]C){1|S<4>,4|C<3>}	H(C[5a]C[5a]2)	123.0330	0.199	2	123.0330	0.040	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|S<4>,3|C<3>}	C[5a](C[5]C[5]S[5])(C[5a]C[5a]H)(C[5a]S[5a]C){2|O<1>,4|C<3>}	H(C[5a]C[5a]2)	123.1095	0.177	2	123.1095	0.032	2	123.2284	1.025	57	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Br<1>,1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.7300	0.000	1	125.6920	0.003	2	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.6540	0.000	1	125.6920	0.003	2	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]B){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0670	0.045	2	126.0670	0.002	2	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5]C[5,5a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2030	0.000	1	126.2030	0.000	1	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	125.2960	0.000	1	125.2960	0.000	1	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1693	0.078	4	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3125	0.069	2	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4620	0.000	2	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	126.3260	0.068	2	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.0850	0.160	2	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	129.4010	0.000	1	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2070	0.000	1	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3352	0.378	21	126.3913	0.367	35	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,2|H<1>}	C[5a](C[5]N[5,6]O[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|B<4>,2|H<1>}	H(C[5a]C[5a]2)	126.3250	0.240	2	126.3250	0.058	2	126.3107	0.350	43	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[4,5,5]C[5,5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	C[5a](C[5]C[4,5,5]C[5,5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.3860	0.320	2	126.3860	0.102	2	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<4>,3|C<3>}	C[5a](C[5]C[5,5a]C[5,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.3700	0.037	2	126.4087	0.007	4	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5a]C[5,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	C[5a](C[5]C[5,5a]C[5,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.4475	0.114	2	126.4087	0.007	4	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5,6])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[5]C[5,6a]C[5,6])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.5000	0.476	4	126.5000	0.227	4	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5])(N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	C[5a](C[5]C[5,6a]C[5])(N[5a]C[5a]Pt)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.2295	0.030	2	126.2295	0.001	2	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Rh)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(N[5a]C[5a]Rh)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4390	0.000	1	126.4390	0.000	1	126.4081	0.075	13	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.5083	0.271	3	125.5083	0.073	3	125.5083	0.073	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(H){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.8742	0.766	5	125.8742	0.586	5	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.0770	0.000	1	125.0770	0.000	1	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.3970	0.000	1	125.4481	0.032	20	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](C[5a,6]N[5a,6]N[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.4508	0.184	19	125.4481	0.032	20	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|B<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.3230	0.000	1	125.0713	4.094	3	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.7370	0.000	1	125.0713	4.094	3	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.1540	0.000	1	125.0713	4.094	3	125.4698	0.450	29	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CHO){1|C<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	124.5950	0.000	1	124.5950	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]C[5a,6a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	122.7250	0.000	1	122.7250	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){4|C<3>}	H(C[5a]C[5a]2)	125.6703	0.469	3	125.6703	0.220	3	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.9250	0.000	1	124.9250	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.3250	0.000	1	124.8777	0.213	3	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.6540	0.355	2	124.8777	0.213	3	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	124.9640	0.000	1	125.2991	0.283	8	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.0638	0.290	5	125.2991	0.283	8	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.0550	0.335	2	125.2991	0.283	8	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7310	0.000	1	125.7310	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CCO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.2330	0.000	1	125.2330	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.8380	0.000	1	125.8380	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	125.3380	0.000	1	125.3380	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.3430	0.315	2	125.2807	0.061	3	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1560	0.000	1	125.2807	0.061	3	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){4|C<3>}	H(C[5a]C[5a]2)	124.9990	0.000	1	124.9990	0.000	1	125.1705	0.472	25	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	124.9730	0.000	1	124.9730	0.000	1	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.7500	0.014	2	124.7500	0.000	2	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,1|O<2>,5|C<3>}	H(C[5a]C[5a]2)	125.1010	0.000	1	125.1010	0.000	1	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	124.5270	0.000	1	124.8875	0.260	2	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.2480	0.000	1	124.8875	0.260	2	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	124.0070	0.000	1	124.0070	0.000	1	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])2(H){6|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.9300	0.000	1	123.9300	0.000	1	124.6608	0.233	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.2302	0.327	4	125.2302	0.107	4	125.4774	0.386	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]Cl)(C[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.4660	0.000	1	126.4660	0.000	1	125.4774	0.386	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6170	0.000	1	125.6170	0.000	1	125.4130	0.926	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2570	0.000	1	125.3110	1.790	2	125.4130	0.926	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]N[5a]C[5])(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.3650	0.000	1	125.3110	1.790	2	125.4130	0.926	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	122.4560	0.000	1	122.4560	0.000	1	122.4905	0.227	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(BC[6a]2){1|H<1>}	H(C[5a]C[5a]2)	122.5930	0.000	1	122.5930	0.000	1	122.4905	0.227	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.0340	0.000	1	123.0340	0.000	1	122.4905	0.227	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]C[5]){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	121.8790	0.000	1	121.8790	0.000	1	122.4905	0.227	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(B[5]O[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(B[5]O[5]2){1|Cu<4>,1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.5420	0.000	2	125.5420	0.000	2	125.5420	0.000	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCH){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	125.8320	0.000	1	125.8320	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4600	0.000	1	125.4167	0.344	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9800	0.000	1	125.4167	0.344	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|Cu<4>,1|C<3>}	H(C[5a]C[5a]2)	124.8100	0.000	1	125.4167	0.344	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9220	0.000	1	125.9220	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]2){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2170	0.000	2	126.2170	0.000	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1885	0.371	2	126.0653	0.114	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8190	0.000	1	126.0653	0.114	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8037	0.083	3	125.8037	0.007	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.3030	0.413	2	125.3030	0.171	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8855	0.054	2	125.8855	0.003	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.4520	0.000	1	125.4520	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0490	0.000	1	126.1165	0.009	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1840	0.000	1	126.1165	0.009	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.5596	1.187	5	125.5769	1.033	8	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6057	0.891	3	125.5769	1.033	8	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){2|C<4>}	H(C[5a]C[5a]2)	126.3455	0.227	2	126.2100	0.059	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0745	0.226	2	126.2100	0.059	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.3510	0.000	1	126.3510	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9930	0.000	1	125.9930	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1200	0.000	1	126.1200	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COS){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9100	0.000	1	125.9100	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){2|C<3>}	H(C[5a]C[5a]2)	126.2450	0.018	2	126.2450	0.000	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]F)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]O){1|F<1>,1|H<1>}	H(C[5a]C[5a]2)	127.0980	0.086	2	127.0980	0.007	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8860	0.000	1	124.4695	13.175	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4755	0.022	2	124.4695	13.175	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|H<1>}	H(C[5a]C[5a]2)	119.0410	0.000	1	124.4695	13.175	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]C){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4390	0.000	1	126.4390	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8980	0.000	1	125.8980	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CNO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3980	0.157	2	126.3980	0.025	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|H<1>}	H(C[5a]C[5a]2)	126.6137	0.638	3	126.6137	0.407	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6970	0.000	1	125.6970	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2390	0.000	1	126.2390	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2360	0.000	1	126.2360	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3355	0.252	2	126.3355	0.064	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2683	0.220	3	126.2114	0.047	5	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	125.9450	0.000	1	126.2114	0.047	5	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3070	0.000	1	126.2114	0.047	5	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){1|I<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2610	0.139	2	126.2610	0.019	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	H(C[5a]C[5a]2)	126.6243	0.284	7	126.5463	0.095	11	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	126.4098	0.343	4	126.5463	0.095	11	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[5]C){1|C<4>}	H(C[5a]C[5a]2)	127.1968	0.874	11	127.1968	0.763	11	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	H(C[5a]C[5a]2)	126.4420	0.210	3	126.4420	0.044	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5a]O){1|C<4>}	H(C[5a]C[5a]2)	126.1510	0.000	1	126.1510	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]2)	126.9750	0.000	1	126.9750	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CCO){1|C<3>}	H(C[5a]C[5a]2)	125.6930	0.253	2	125.6930	0.064	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<4>}	H(C[5a]C[5a]2)	127.8300	0.445	2	127.8300	0.198	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CNO){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.1995	4.711	2	127.1995	22.198	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|B<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]B)(CHO){1|H<1>}	H(C[5a]C[5a]2)	126.2180	0.000	1	126.2180	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCC){1|H<1>}	H(C[5a]C[5a]2)	126.5250	0.000	1	126.5250	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|H<1>}	H(C[5a]C[5a]2)	126.8190	0.000	1	126.8190	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CNS){1|H<1>}	H(C[5a]C[5a]2)	129.3330	4.277	2	129.3330	18.289	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|H<1>}	H(C[5a]C[5a]2)	127.0163	0.129	3	127.0163	0.017	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCH){1|H<1>}	H(C[5a]C[5a]2)	126.5938	0.297	4	126.5938	0.088	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCO){1|H<1>}	H(C[5a]C[5a]2)	126.6692	0.286	6	126.6692	0.082	6	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]O){1|H<1>}	H(C[5a]C[5a]2)	126.8800	0.000	1	126.8800	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	H(C[5a]C[5a]2)	125.7320	0.478	2	125.7320	0.228	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CNO){1|H<1>}	H(C[5a]C[5a]2)	126.5300	0.642	3	126.5300	0.412	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]2)	127.3059	0.967	7	127.3059	0.936	7	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	125.5200	0.000	1	125.5200	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.7635	0.234	11	126.7635	0.055	11	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.5737	0.745	6	126.5737	0.555	6	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.5135	0.067	2	126.5135	0.005	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|O<2>}	H(C[5a]C[5a]2)	127.4640	0.000	1	127.4640	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	122.8208	0.164	6	122.8208	0.027	6	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	H(C[5a]C[5a]2)	124.0960	0.000	1	123.2635	1.386	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]N){1|C<4>}	H(C[5a]C[5a]2)	122.4310	0.000	1	123.2635	1.386	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]O){1|C<4>}	H(C[5a]C[5a]2)	122.9808	0.430	6	122.9808	0.185	6	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	H(C[5a]C[5a]2)	122.5993	0.117	3	122.9418	0.023	58	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[6]N){1|C<4>}	H(C[5a]C[5a]2)	122.9605	0.130	55	122.9418	0.023	58	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<4>}	H(C[5a]C[5a]2)	123.0050	0.511	5	123.0050	0.261	5	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]C[6]){1|H<1>}	H(C[5a]C[5a]2)	123.0450	0.089	2	123.0450	0.008	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHN){1|H<1>}	H(C[5a]C[5a]2)	125.9040	0.000	1	125.9040	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CHO){1|H<1>}	H(C[5a]C[5a]2)	123.5655	0.136	2	123.5655	0.019	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCC){1|H<1>}	H(C[5a]C[5a]2)	123.5615	0.239	4	123.5615	0.057	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCH){1|H<1>}	H(C[5a]C[5a]2)	123.5129	0.187	11	123.5129	0.035	11	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCN){1|H<1>}	H(C[5a]C[5a]2)	123.3110	0.000	1	123.3110	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCO){1|H<1>}	H(C[5a]C[5a]2)	122.9730	1.072	10	122.9730	1.150	10	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCS){1|H<1>}	H(C[5a]C[5a]2)	123.3860	0.297	2	123.3860	0.088	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]O){1|H<1>}	H(C[5a]C[5a]2)	123.2170	0.000	1	123.2170	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6]O){1|H<1>}	H(C[5a]C[5a]2)	124.1280	0.000	1	124.1280	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]C){1|H<1>}	H(C[5a]C[5a]2)	122.2340	0.000	1	122.2340	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]2)	124.0362	0.634	4	124.0362	0.402	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CNO){1|H<1>}	H(C[5a]C[5a]2)	126.6340	0.000	1	126.6340	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(COO){1|H<1>}	H(C[5a]C[5a]2)	123.0870	0.000	1	123.0870	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CTeC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CTeC){1|H<1>}	H(C[5a]C[5a]2)	123.2860	0.000	1	123.2860	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|I<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]I)(CC[5a]O){1|H<1>}	H(C[5a]C[5a]2)	123.1425	0.070	2	123.1425	0.005	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CN[5]O){1|H<1>}	H(C[5a]C[5a]2)	123.8590	0.000	1	123.8590	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|H<1>}	H(C[5a]C[5a]2)	123.4862	0.229	5	123.4862	0.052	5	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(CC[6a]O){1|H<1>}	H(C[5a]C[5a]2)	123.1300	0.047	2	123.1300	0.002	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.6210	0.000	1	123.6210	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COP){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.2880	0.287	2	123.2880	0.082	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(COO){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.3440	0.083	3	123.3440	0.007	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	123.2130	0.000	1	123.2130	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Pd<4>}	C[5a](C[5a]S[5a]Pd)(C[5a]C[5a]H)(CHN){1|H<1>}	H(C[5a]C[5a]2)	124.0895	0.134	2	124.0895	0.018	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Se<2>}	C[5a](C[5a]S[5a]Se)(C[5a]C[5a]H)(CNO){1|H<1>}	H(C[5a]C[5a]2)	121.0700	0.000	1	121.0700	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<2>,1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	H(C[5a]C[5a]2)	126.6190	0.000	1	126.6190	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]2)	126.6405	0.029	2	126.6405	0.001	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.3038	0.102	4	126.3038	0.010	4	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.6080	0.000	1	126.6080	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(COO){1|C<3>}	H(C[5a]C[5a]2)	123.0040	0.000	1	123.0040	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCO){2|C<3>}	H(C[5a]C[5a]2)	126.9885	0.483	2	126.9885	0.233	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6980	0.000	1	125.9071	0.033	9	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	H(C[5a]C[5a]2)	125.9682	0.207	5	125.9071	0.033	9	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9395	0.052	2	125.9071	0.033	9	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(COO){2|C<3>}	H(C[5a]C[5a]2)	125.7460	0.000	1	125.9071	0.033	9	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.0030	0.000	1	126.0595	0.006	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1160	0.000	1	126.0595	0.006	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.5000	0.000	1	125.5000	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CHO){4|C<3>}	H(C[5a]C[5a]2)	125.5133	0.260	3	125.5133	0.068	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8370	0.338	2	125.7067	0.108	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){4|C<3>}	H(C[5a]C[5a]2)	125.4460	0.000	1	125.7067	0.108	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]C){1|C<3>}	H(C[5a]C[5a]2)	126.0650	0.000	1	126.0650	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|C<3>}	H(C[5a]C[5a]2)	126.7890	0.000	1	126.7890	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(CC[6a]O){1|C<3>}	H(C[5a]C[5a]2)	125.9960	0.000	1	125.9960	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(COO){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.4900	0.000	1	126.4900	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(COO){3|C<3>}	H(C[5a]C[5a]2)	126.2560	0.000	1	126.2560	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCS){1|C<3>}	H(C[5a]C[5a]2)	122.6277	0.216	3	122.6277	0.047	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CC[6a]C){1|C<3>}	H(C[5a]C[5a]2)	122.0650	0.000	1	122.0650	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(COO){1|C<3>}	H(C[5a]C[5a]2)	122.8240	0.000	1	122.8240	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CNS){3|C<3>}	H(C[5a]C[5a]2)	123.4020	0.000	1	123.4020	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|N<3>,2|C<3>}	C[5a](C[5a]S[5a]N[6])(C[5a]C[5a]H)(CC[6a]O){1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.7410	0.000	1	122.7410	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]C[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	127.8030	0.000	1	127.8030	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	H(C[5a]C[5a]2)	127.0460	0.000	1	127.0460	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>,1|C<4>}	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>,1|C<4>}	H(C[5a]C[5a]2)	126.4400	0.092	2	126.4400	0.008	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	126.8660	0.000	1	126.8660	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	126.4950	0.000	1	126.4950	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CHO){1|C<4>}	H(C[5a]C[5a]2)	126.6960	0.523	2	126.6960	0.274	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(COO){1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.5090	0.000	1	126.5090	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	127.0010	0.000	1	126.7050	0.086	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<3>}	H(C[5a]C[5a]2)	126.6990	0.000	1	126.7050	0.086	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	126.4150	0.000	1	126.7050	0.086	3	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|N<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.7910	0.000	1	126.7910	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]N[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(COO){1|N<3>}	H(C[5a]C[5a]2)	126.7620	0.000	1	126.7620	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.7420	0.000	1	123.7420	0.000	1	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|Br<1>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCH){1|Br<1>}	H(C[5a]C[5a]2)	123.6565	0.004	2	123.6565	0.000	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCN){1|Cl<1>}	H(C[5a]C[5a]2)	123.3115	0.158	2	123.3115	0.025	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CCO){1|Cl<1>}	H(C[5a]C[5a]2)	123.5830	0.213	7	123.5830	0.045	7	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]C)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(COO){1|Cl<1>}	H(C[5a]C[5a]2)	123.8055	0.063	2	123.8055	0.004	2	124.9477	3.311	357	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	H(C[5a]C[5a]2)	126.6172	0.107	4	126.6172	0.011	4	126.0538	1.514	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[4]C[4]2){1|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	126.6505	0.210	4	126.6505	0.044	4	126.0538	1.514	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[4]C[4]2){1|C<4>,2|C<3>,2|F<1>}	H(C[5a]C[5a]2)	123.7330	0.000	1	123.7330	0.000	1	126.0538	1.514	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[4]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[4]C[4]2){1|C<4>,4|H<1>}	H(C[5a]C[5a]2)	123.7340	0.000	1	123.7340	0.000	1	126.0538	1.514	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2){1|C<2>,1|C<3>,2|F<1>,3|C<4>}	H(C[5a]C[5a]2)	126.3313	0.158	3	126.1980	0.088	4	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7980	0.000	1	126.1980	0.088	4	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]C[5]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0680	0.000	1	126.0680	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a]2)	125.4610	0.000	1	125.4610	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	H(C[5a]C[5a]2)	126.7930	0.000	1	126.7930	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]B)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]B)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|B<3>,1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.2750	0.000	1	122.2750	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<2>,1|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.9090	0.380	2	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.9715	0.128	2	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	H(C[5a]C[5a]2)	123.1034	0.349	28	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	122.6405	0.217	11	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|O<2>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	122.8130	0.000	1	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	123.3552	0.384	20	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.9538	0.802	6	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<3>,1|O<1>,3|C<4>}	H(C[5a]C[5a]2)	122.7090	0.000	1	123.0712	0.200	71	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[6])(H){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<3>,2|F<1>,3|C<4>}	H(C[5a]C[5a]2)	123.3695	0.111	2	123.3695	0.012	2	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Cl)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.7703	0.195	4	123.7703	0.038	4	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Fe)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Fe)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|Fe<8>,1|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.5440	0.744	2	122.5440	0.553	2	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.4720	0.000	1	123.4720	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.4670	0.000	1	123.4670	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]N[5]2){1|H<1>,2|C<4>,2|O<1>}	H(C[5a]C[5a]2)	124.2640	0.000	1	124.2640	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Si)(H){1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){1|Si<4>,1|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.6810	0.000	1	122.6810	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C[5])(H){1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	122.8290	0.000	1	122.8290	0.000	1	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<2>,1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.9290	0.442	3	123.1213	0.141	35	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.8760	0.000	1	123.1213	0.141	35	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	123.1478	0.374	31	123.1213	0.141	35	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]O)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	122.7310	0.097	4	122.7310	0.009	4	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|Si<4>,1|C<4>,3|C<3>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(C[5]C[5]2){2|C<3>,2|C<4>,2|F<1>}	H(C[5a]C[5a]2)	123.3150	0.081	2	123.3150	0.006	2	123.2621	0.670	133	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7675	0.161	2	125.7675	0.026	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H){1|Co<5>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Co<5>,1|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a]2)	125.8900	0.076	2	125.8900	0.006	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	126.6270	0.000	1	126.6270	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	126.1340	0.708	3	126.6660	1.600	6	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1980	1.628	3	126.6660	1.600	6	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]O[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.6180	0.260	2	126.6180	0.068	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]O[5a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3410	0.188	2	126.3410	0.035	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]O[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.7330	0.000	1	126.7330	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5,5a]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|B<4>,1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.4680	0.000	1	122.4680	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]C){1|Pt<4>,1|C<4>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.8280	0.147	3	122.8280	0.022	3	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|C<4>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	123.0105	0.023	2	123.0105	0.001	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[5a]S[5a]N){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.6420	0.000	1	122.6420	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.7787	0.287	10	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	122.9933	0.141	6	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	122.7540	0.031	2	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Ir<6>,1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.6810	0.000	1	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|N<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	122.7130	0.000	1	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|N<3>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	123.1005	0.077	2	122.9023	0.086	22	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	122.8705	0.152	4	122.8705	0.023	4	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.6190	0.000	1	123.6190	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<2>,1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3218	0.227	4	123.3218	0.052	4	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.7968	0.293	5	123.7968	0.086	5	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.9960	0.000	1	123.9960	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[6a]N[5a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.6460	0.000	1	125.6460	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|S<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.1865	0.134	2	123.1865	0.018	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(H){5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,2|S<2>,4|C<3>}	H(C[5a]C[5a]2)	122.9452	0.351	6	122.9452	0.123	6	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])2(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])2(C[5a]C[5a]H){1|Br<1>,1|C<4>,1|S<2>,3|C<3>}	H(C[5a]C[5a]2)	128.1310	0.000	1	128.1310	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|Cl<1>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	124.1540	0.010	2	124.1540	0.000	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Cl<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.4680	0.000	1	124.0000	0.566	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	124.5320	0.000	1	124.0000	0.566	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Br<1>,1|Cl<1>,1|H<1>,2|C<3>,2|S<2>}	H(C[5a]C[5a]2)	123.9715	0.029	2	123.8931	0.011	16	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,2|S<2>,3|C<3>}	H(C[5a]C[5a]2)	123.8524	0.106	8	123.8931	0.011	16	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,2|C<3>,2|H<1>,2|S<2>}	H(C[5a]C[5a]2)	123.8040	0.045	2	123.8931	0.011	16	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){2|Cl<1>,1|H<1>,2|C<3>,2|S<2>}	H(C[5a]C[5a]2)	123.9800	0.051	4	123.8931	0.011	16	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.6725	0.043	2	123.6725	0.002	2	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(H){1|Cl<1>,2|C<3>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.8265	0.118	4	123.8265	0.014	4	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<2>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]S[5a]C){1|Si<4>,1|C<2>,1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.0347	0.102	3	122.0347	0.010	3	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Si<4>,1|H<1>,2|S<2>,3|C<3>}	H(C[5a]C[5a]2)	122.4614	0.267	14	122.4614	0.071	14	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]2)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.6730	0.000	1	122.6730	0.000	1	123.6818	1.906	114	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[6]C[6]2){2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	127.1040	0.000	1	127.1040	0.000	1	124.4036	3.394	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6]C[6]2){1|C<4>,1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	123.7550	3.066	2	123.6463	1.926	6	124.4036	3.394	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6]C[6]2){1|O<1>,4|C<3>}	H(C[5a]C[5a]2)	123.5920	0.253	4	123.6463	1.926	6	124.4036	3.394	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[6])(H){1|Ni<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6]C[6]2){1|Ni<4>,1|C<3>,1|O<1>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	126.2470	0.000	1	126.2470	0.000	1	124.4036	3.394	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|Ni<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|Ni<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2590	0.000	1	125.9355	0.209	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.6120	0.000	1	125.9355	0.209	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.7325	0.105	2	125.7325	0.011	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4795	0.101	2	125.4111	0.033	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.4400	0.249	3	125.4111	0.033	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.2995	0.165	2	125.4111	0.033	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.3110	0.570	2	125.3800	0.177	3	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.5180	0.000	1	125.3800	0.177	3	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ag<3>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ag<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4566	0.261	5	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cu<3>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Cu<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2561	0.098	7	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cu<4>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Cu<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1105	0.374	2	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.6827	0.293	6	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ir<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ir<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0515	0.040	2	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Pd<4>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Pd<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9760	0.164	2	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Re<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Re<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0365	0.305	4	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Rh<4>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Rh<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0782	0.301	8	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Rh<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Rh<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8810	0.170	4	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ru<6>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ru<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4145	0.111	2	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Zn<4>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Zn<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0176	0.223	16	126.0665	0.088	58	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.6890	0.000	1	125.7680	0.021	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.8700	0.144	2	125.7680	0.021	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.6430	0.000	1	125.7680	0.021	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.6080	0.192	2	125.8090	0.071	9	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ir<6>,5|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Ir<6>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.5230	0.153	2	125.8090	0.071	9	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ni<4>,5|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Ni<4>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.9677	0.174	3	125.8090	0.071	9	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Pt<5>,5|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Pt<5>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.0580	0.000	2	125.8090	0.071	9	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8855	0.059	2	125.8855	0.003	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]N)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5600	0.000	1	126.5600	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){5|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.7875	0.531	4	125.7875	0.282	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<2>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.0510	0.000	1	122.9340	0.038	6	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|F<1>,4|C<3>}	H(C[5a]C[5a]2)	122.9900	0.047	2	122.9340	0.038	6	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	122.7360	0.249	2	122.9340	0.038	6	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.1010	0.000	1	122.9340	0.038	6	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){5|C<3>}	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	122.9040	0.188	2	122.9040	0.035	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	124.9680	0.000	1	125.1248	0.090	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.9840	0.113	2	125.1248	0.090	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.5630	0.000	1	125.1248	0.090	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6255	0.252	2	126.4256	0.895	5	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.9590	0.832	3	126.4256	0.895	5	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|Ni<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6370	0.236	4	125.6370	0.056	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9170	0.000	1	125.9170	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|S<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.6480	0.000	1	125.6480	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9280	0.000	1	125.9280	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.4290	0.000	1	125.4290	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<5>,1|C<4>,4|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Pt<5>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.8210	0.000	2	123.8210	0.000	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.6660	0.000	1	125.6660	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.4110	0.000	1	125.8550	0.394	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Si<4>,1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]2)	126.2990	0.000	1	125.8550	0.394	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.0590	0.000	1	126.0590	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]O)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[6a]C[6a]2){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4830	0.000	1	126.4830	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9665	0.366	2	126.9665	0.134	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.2280	0.000	1	126.2280	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(C[6a]C[6a]2){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4570	0.000	1	126.4570	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.5410	0.000	1	126.5410	0.000	1	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.8625	0.142	2	122.8625	0.020	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.6750	0.376	2	122.6750	0.142	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|B<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.1800	0.334	2	123.1800	0.111	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.9680	0.000	1	123.4570	0.189	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.7255	0.045	2	123.4570	0.189	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.0560	0.000	1	123.4570	0.189	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]2)	123.7650	0.000	1	123.4570	0.189	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.9795	0.118	2	123.4570	0.189	7	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.6410	0.000	1	122.9725	0.220	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]C[6a]2){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3040	0.000	1	122.9725	0.220	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]N[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6a]N[6a]2){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.3215	0.159	2	123.3215	0.025	2	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4310	0.123	2	123.4260	0.012	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|S<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4210	0.148	2	123.4260	0.012	4	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|S<2>,2|O<2>,3|C<3>}	H(C[5a]C[5a]2)	123.3605	0.084	4	123.3237	0.054	22	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.0095	0.225	4	123.3237	0.054	22	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.4029	0.189	14	123.3237	0.054	22	125.1123	1.737	172	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7930	0.000	1	126.7425	0.005	2	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6920	0.000	1	126.7425	0.005	2	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Ni<5>,1|C<3>}	H(C[5a]C[5a]2)	126.9280	0.000	1	126.9280	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4455	0.188	4	126.4455	0.035	4	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2672	0.285	6	126.2672	0.081	6	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.8933	0.190	10	126.9337	0.050	11	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3380	0.000	1	126.9337	0.050	11	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|Si<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|Si<4>,1|H<1>}	H(C[5a]C[5a]2)	127.3370	0.000	1	127.3370	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6a]H){2|H<1>,2|N<2>}	H(C[5a]C[5a]2)	126.5950	0.000	1	126.5950	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	128.2180	0.000	1	128.2180	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|C<3>}	H(C[5a]C[5a]2)	126.7270	0.000	1	126.7270	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(NHS){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	126.7540	0.000	1	126.7540	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(NCH){1|H<1>}	H(C[5a]C[5a]2)	126.7460	0.000	1	126.7460	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	H(C[5a]C[5a]2)	124.1265	0.260	4	124.0212	0.067	6	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|H<1>}	H(C[5a]C[5a]2)	123.8105	0.035	2	124.0212	0.067	6	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|H<1>}	H(C[5a]C[5a]2)	124.5800	0.000	1	124.5800	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|P<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(NC[6a]H){1|H<1>}	H(C[5a]C[5a]2)	123.8470	0.076	2	123.8470	0.006	2	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	123.5280	0.000	1	123.5280	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]I)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(NC[5a]C[6a]){1|I<1>,2|C<3>}	H(C[5a]C[5a]2)	124.3805	0.449	2	124.3805	0.202	2	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]S[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NC[5]H){1|N<3>}	H(C[5a]C[5a]2)	125.3255	0.317	2	125.3255	0.101	2	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NCH){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	127.5880	0.000	1	127.5880	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(NOO){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	127.2696	0.152	7	127.2696	0.023	7	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]N)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NHS){1|C<3>}	H(C[5a]C[5a]2)	123.8050	0.000	1	123.8050	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.5300	0.000	1	126.5300	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(NOO){4|C<3>}	H(C[5a]C[5a]2)	126.5140	0.000	1	126.5140	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]N)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(NCC){3|C<3>}	H(C[5a]C[5a]2)	126.2510	0.000	1	126.2510	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]N)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(NCH){1|C<3>}	H(C[5a]C[5a]2)	123.0170	0.000	1	123.0170	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(NOO){1|C<3>}	H(C[5a]C[5a]2)	124.7540	0.000	1	124.7540	0.000	1	126.0540	1.752	58	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]2){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	125.6150	0.000	1	125.6150	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.1300	0.182	2	126.1300	0.033	2	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1850	0.218	3	126.1850	0.048	3	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9235	0.021	2	125.8375	0.033	4	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]N[5a,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7515	0.262	2	125.8375	0.033	4	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|N<2>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]C[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4560	0.000	1	126.4560	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2040	0.000	1	126.4375	0.109	2	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6710	0.000	1	126.4375	0.109	2	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7457	0.721	3	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.3153	1.618	3	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	125.2525	0.445	2	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0520	0.166	5	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Zn<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5420	0.168	2	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	125.8742	0.548	13	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.7618	1.127	5	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Re<6>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6340	0.000	1	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Rh<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.5510	0.000	1	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.2660	0.143	2	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0585	0.311	38	125.9486	0.312	75	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9431	0.085	8	125.9488	0.033	26	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]N){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9513	0.214	18	125.9488	0.033	26	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,3|H<1>}	H(C[5a]C[5a]2)	126.3380	0.000	1	126.3380	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0050	0.000	1	125.8644	0.093	7	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8410	0.328	6	125.8644	0.093	7	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1630	0.073	4	126.1630	0.005	4	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5,5a]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0130	0.000	1	126.0130	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9238	0.180	6	125.8973	0.060	14	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|Cl<1>,1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1755	0.129	2	125.8973	0.060	14	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6994	0.207	5	125.8973	0.060	14	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1710	0.000	1	125.8973	0.060	14	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	126.9340	0.206	4	126.8865	0.160	19	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]O)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8738	0.442	15	126.8865	0.160	19	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H){1|N<2>,1|N<3>,1|O<2>,2|C<4>}	H(C[5a]C[5a]2)	132.7740	0.000	1	132.7740	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C[6])(H){1|C<4>,1|N<3>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(N[5a]N[5a]C){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2010	0.000	1	127.2010	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){1|Cl<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9500	0.000	1	126.7415	0.087	2	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[5a]C[5a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.5330	0.000	1	126.7415	0.087	2	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5a]N[5a]O[5a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	128.8080	0.000	1	128.8080	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	H(C[5a]C[5a]2)	127.5730	0.000	1	127.5730	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]O)(H){1|C<4>,1|N<2>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(N[5a]N[5a]C){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.9360	0.000	1	126.9360	0.000	1	126.1566	0.607	167	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(N[6]C[6]2){1|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.2000	0.262	2	126.2000	0.068	2	126.2000	0.068	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PCl2){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8860	0.000	1	125.8860	0.000	1	123.8957	2.973	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.9005	0.054	2	122.9005	0.003	2	123.8957	2.973	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1400	0.000	1	127.1400	0.000	1	127.2515	0.025	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|Rh<4>,1|C<3>}	C[5a](C[5a]N[5a]Rh)(C[5a]C[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.3630	0.000	1	127.3630	0.000	1	127.2515	0.025	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]S[5a]Br)(C[6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	C[5a](C[5a]S[5a]Br)(C[6]C[5a,6]2)(C[5a]C[5a]H){1|Br<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.7060	0.000	1	123.7060	0.000	1	124.0200	0.197	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H)	C[5a](C[5a]S[5a]Se)(C[6]C[5a,6]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]Br)(H){1|Se<3>,2|C<3>}	C[5a](C[5a]S[5a]Se)(C[6]C[5a,6]2)(C[5a]C[5a]H){1|Br<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	124.3340	0.000	1	124.3340	0.000	1	124.0200	0.197	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.4720	0.071	2	125.4720	0.005	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,1|N<2>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	125.6035	0.107	2	125.6324	0.056	17	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6693	0.440	3	125.6324	0.056	17	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7465	0.175	2	125.6324	0.056	17	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.6146	0.228	9	125.6324	0.056	17	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.5110	0.000	1	125.6324	0.056	17	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9887	0.086	3	126.9887	0.007	3	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){1|H<1>,1|S<2>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.5820	0.000	1	125.5820	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9000	0.000	1	125.6810	0.096	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.4620	0.000	1	125.6810	0.096	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7400	0.000	1	125.8111	0.054	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.4990	0.000	1	125.8111	0.054	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.8134	0.251	5	125.8111	0.054	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9290	0.000	1	125.8111	0.054	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0650	0.000	1	125.8111	0.054	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]N){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.2040	0.000	1	125.2040	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]O){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.5670	0.000	1	125.5670	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.6600	0.041	2	125.6600	0.002	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]F)(H){1|C<2>,1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<2>,1|F<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9710	0.000	1	126.9710	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7550	0.000	1	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	122.8260	0.000	1	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0933	0.231	3	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.8180	0.008	2	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0580	0.000	1	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.8020	0.000	1	125.5952	1.113	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9330	0.013	2	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7005	0.101	2	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	125.3890	0.444	3	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.9632	0.169	5	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.3390	0.000	1	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3005	0.323	11	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.0640	0.000	1	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9662	0.186	42	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<3>,1|N<2>,4|H<1>}	H(C[5a]C[5a]2)	125.9850	0.000	1	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5735	0.627	2	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.0036	0.081	5	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1340	0.122	2	126.0124	0.087	77	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]I)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|I<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.8310	0.000	1	125.8310	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<4>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a]H)(C[6a]N[6a]2)(N[5a]C[5a]C){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3810	0.000	1	126.3810	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1935	0.264	2	126.1935	0.070	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]S)(H){1|S<4>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]S){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7400	0.000	1	125.7400	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.1280	0.000	1	127.1280	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]B)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]B){2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	127.1450	0.000	1	127.1450	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7510	0.103	2	127.0765	0.068	6	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2392	0.060	4	127.0765	0.068	6	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3600	0.000	1	127.2039	0.125	12	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	127.8070	0.000	1	127.2039	0.125	12	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2280	0.180	10	127.2039	0.125	12	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	127.2250	0.000	1	127.1960	0.002	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.1670	0.000	1	127.1960	0.002	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.1520	0.000	1	127.4858	0.139	5	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.3192	0.019	4	127.4858	0.139	5	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2110	0.000	1	127.2816	0.285	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.2904	0.570	8	127.2816	0.285	9	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.8930	0.000	1	124.8930	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6130	0.000	1	126.6130	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]O[5a]C){1|C<3>,1|N<2>,1|O<1>,2|H<1>}	H(C[5a]C[5a]2)	128.0900	0.000	1	128.0900	0.000	1	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9675	0.018	2	126.7064	0.209	30	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.6244	0.608	8	126.7064	0.209	30	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|C<4>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8911	0.356	12	126.7064	0.209	30	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.9515	0.005	2	126.7064	0.209	30	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]C){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2775	0.230	6	126.7064	0.209	30	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4940	0.000	1	126.6425	1.209	20	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.7550	0.486	2	126.6425	1.209	20	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9570	0.000	1	126.6425	1.209	20	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5556	1.205	16	126.6425	1.209	20	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|P<3>,4|C<3>}	C[5a](C[5a]C[5a]H)(C[6a]C[6a]2)(N[5a]N[5a]P){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4525	0.145	2	126.4525	0.021	2	126.3199	0.561	221	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:B-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]B)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(BOO){2|H<1>}	H(C[5a]C[5a]2)	121.5600	3.431	2	121.5600	11.771	2	121.5600	11.771	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){2|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	126.1280	0.000	1	126.1280	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|Br<1>}	H(C[5a]C[5a]2)	126.3497	0.068	3	126.3940	0.011	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.5270	0.000	1	126.3940	0.011	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|Br<1>}	H(C[5a]C[5a]2)	126.4800	0.000	1	126.4800	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.3945	0.204	2	126.3945	0.042	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|Br<1>}	H(C[5a]C[5a]2)	126.4356	0.474	7	126.5220	0.169	10	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.7237	0.036	3	126.5220	0.169	10	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.7880	0.000	1	126.7880	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHO){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.2040	0.000	1	126.2040	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.7090	0.893	5	124.7090	0.798	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8205	0.581	2	126.0410	0.181	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	126.2615	0.103	2	126.0410	0.181	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){2|C<3>}	H(C[5a]C[5a]2)	125.4460	0.000	1	125.4460	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){2|C<3>}	H(C[5a]C[5a]2)	125.9080	0.000	1	125.9080	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.5937	0.125	3	125.5937	0.016	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){2|C<4>}	H(C[5a]C[5a]2)	125.5740	0.000	1	125.5740	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	H(C[5a]C[5a]2)	125.8695	0.013	2	126.0180	0.944	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1170	1.360	3	126.0180	0.944	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0890	0.000	1	126.0063	0.009	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9650	0.092	2	126.0063	0.009	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|C<3>}	H(C[5a]C[5a]2)	126.1663	0.250	3	126.1125	0.037	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	125.9930	0.000	1	126.1125	0.037	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0915	0.187	2	126.1125	0.037	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.1860	0.035	2	125.1860	0.001	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|C<3>}	H(C[5a]C[5a]2)	125.8940	0.286	2	125.8940	0.082	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|C<3>}	H(C[5a]C[5a]2)	126.0560	0.000	1	126.0560	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6140	0.126	2	125.6140	0.016	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|C<3>}	H(C[5a]C[5a]2)	124.9320	0.269	2	124.9320	0.072	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.7610	0.699	2	124.7610	0.488	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2610	0.000	1	126.2610	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	126.9150	0.000	1	126.9150	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Cl)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Cl<1>,1|C<3>}	H(C[5a]C[5a]2)	127.0380	0.000	1	127.0380	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]F)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|F<1>}	H(C[5a]C[5a]2)	127.5720	0.086	2	127.5720	0.007	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2410	0.079	2	126.2410	0.006	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(C[5a]C[5a]2)	125.4860	0.000	1	125.8893	0.565	7	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCH){2|H<1>}	H(C[5a]C[5a]2)	125.9565	0.800	6	125.8893	0.565	7	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){2|H<1>}	H(C[5a]C[5a]2)	126.0619	0.105	8	126.0619	0.011	8	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5]H){2|H<1>}	H(C[5a]C[5a]2)	126.0340	0.000	1	126.0340	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]H){2|H<1>}	H(C[5a]C[5a]2)	125.8870	0.000	1	125.8870	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[5a]O){2|H<1>}	H(C[5a]C[5a]2)	124.9880	0.116	2	124.9880	0.013	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6]N){2|H<1>}	H(C[5a]C[5a]2)	126.3880	0.096	2	126.3880	0.009	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0790	0.000	1	126.1220	0.004	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]C){2|H<1>}	H(C[5a]C[5a]2)	126.1650	0.000	1	126.1220	0.004	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9870	0.000	1	126.1891	0.015	10	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2116	0.106	9	126.1891	0.015	10	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(C[5a]C[5a]2)	125.5840	0.000	1	125.8256	0.373	12	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHN){2|H<1>}	H(C[5a]C[5a]2)	125.8475	0.636	11	125.8256	0.373	12	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7323	0.325	3	125.8666	0.089	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.1360	0.000	1	125.8666	0.089	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0000	0.000	1	125.8666	0.089	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){2|H<1>}	H(C[5a]C[5a]2)	126.0562	0.281	11	126.0562	0.079	11	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5]O){2|H<1>}	H(C[5a]C[5a]2)	126.0920	0.031	2	126.0920	0.001	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.0900	0.154	3	126.0900	0.024	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CN[6]O){2|H<1>}	H(C[5a]C[5a]2)	126.2870	0.000	1	126.2870	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){2|H<1>}	H(C[5a]C[5a]2)	125.2728	1.011	6	125.2728	1.022	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5240	0.000	1	125.5290	0.000	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COW){2|H<1>}	H(C[5a]C[5a]2)	125.5340	0.000	1	125.5290	0.000	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CB[5]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8160	0.000	1	125.8160	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0067	0.247	3	125.8157	0.089	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.6247	0.230	3	125.8157	0.089	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0475	0.076	2	125.6690	0.082	14	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.5594	0.201	8	125.6690	0.082	14	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	125.1620	0.000	1	125.6690	0.082	14	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCH){2|H<1>}	H(C[5a]C[5a]2)	125.8780	0.066	3	125.6690	0.082	14	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCN){2|H<1>}	H(C[5a]C[5a]2)	126.0664	0.199	12	126.0664	0.040	12	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9863	0.073	3	126.0485	0.109	17	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCO){2|H<1>}	H(C[5a]C[5a]2)	126.0618	0.364	14	126.0485	0.109	17	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2400	0.290	3	126.1478	0.058	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9860	0.000	1	126.1478	0.058	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2){2|H<1>}	H(C[5a]C[5a]2)	126.0330	0.000	1	126.1478	0.058	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8660	0.010	2	125.8660	0.000	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7936	0.835	20	125.7936	0.697	20	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1194	0.326	8	126.1194	0.106	8	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5512	1.441	32	125.5971	1.818	37	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]H){2|H<1>}	H(C[5a]C[5a]2)	125.8912	0.376	5	125.5971	1.818	37	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3390	0.000	1	126.3390	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5570	0.000	1	125.5570	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8675	0.146	2	125.8675	0.021	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.3885	0.306	2	125.3885	0.094	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]N){2|H<1>}	H(C[5a]C[5a]2)	126.0445	0.953	4	126.0445	0.909	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]O){2|H<1>}	H(C[5a]C[5a]2)	126.2770	0.000	1	126.2770	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]S){2|H<1>}	H(C[5a]C[5a]2)	126.0176	0.359	5	126.0176	0.129	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6]H){2|H<1>}	H(C[5a]C[5a]2)	125.9996	0.113	5	125.9996	0.013	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4508	0.350	9	125.4508	0.123	9	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0144	0.182	5	126.0144	0.033	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.0770	0.000	1	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7846	1.068	417	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0023	0.232	11	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.9598	0.168	9	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.6705	0.166	2	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	125.9839	0.744	20	125.8020	1.061	460	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6542	0.220	5	125.6542	0.048	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9480	0.000	1	125.9480	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1844	0.232	9	126.1865	0.044	11	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]O){2|H<1>}	H(C[5a]C[5a]2)	126.1955	0.087	2	126.1865	0.044	11	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1602	0.158	23	125.9131	0.482	108	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8932	0.525	30	125.9131	0.482	108	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	125.8206	0.873	55	125.9131	0.482	108	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1771	0.115	7	126.1264	0.020	39	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1130	0.151	30	126.1264	0.020	39	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.1495	0.073	2	126.1264	0.020	39	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNO){2|H<1>}	H(C[5a]C[5a]2)	126.4075	0.570	11	126.4075	0.325	11	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CNS){2|H<1>}	H(C[5a]C[5a]2)	126.5030	0.000	1	126.5030	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6005	0.152	2	125.6005	0.023	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2280	0.086	2	126.2280	0.007	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]H){2|H<1>}	H(C[5a]C[5a]2)	125.6240	0.000	1	125.6240	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4063	0.113	3	126.2524	0.048	20	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2327	0.163	3	126.2524	0.048	20	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){2|H<1>}	H(C[5a]C[5a]2)	126.2236	0.241	14	126.2524	0.048	20	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7960	0.004	2	125.6223	0.127	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]N)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4485	0.510	2	125.6223	0.127	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCO){2|H<1>}	H(C[5a]C[5a]2)	125.9619	0.334	8	125.9619	0.112	8	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]Ru)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]Ru){2|H<1>}	H(C[5a]C[5a]2)	125.8400	0.016	2	125.8400	0.000	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CHN){2|H<1>}	H(C[5a]C[5a]2)	125.8160	0.018	2	125.8160	0.000	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCO){2|H<1>}	H(C[5a]C[5a]2)	125.9100	0.000	1	125.9100	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|V<5>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5850	0.126	4	126.5850	0.016	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHO){1|H<1>,1|I<1>}	H(C[5a]C[5a]2)	127.1980	0.000	1	127.1980	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.8570	0.000	1	126.8570	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CNO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6282	0.383	13	126.6282	0.147	13	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(COO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.5725	0.354	6	126.5725	0.125	6	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.7880	0.000	1	126.9147	0.129	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.6360	0.000	1	126.9147	0.129	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.3200	0.000	1	126.9147	0.129	3	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	126.3135	0.073	2	126.3135	0.005	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<4>,1|O<2>}	H(C[5a]C[5a]2)	127.2030	0.038	2	127.2030	0.001	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(COO){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	126.3050	0.000	1	126.3050	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHO){1|C<3>}	H(C[5a]C[5a]2)	127.1240	0.000	1	127.1240	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CNO){1|C<3>}	H(C[5a]C[5a]2)	127.1138	0.137	4	127.1138	0.019	4	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	H(C[5a]C[5a]2)	127.1422	0.152	22	127.1422	0.023	22	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	H(C[5a]C[5a]2)	127.1560	0.000	1	127.1560	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]2)	127.4460	0.000	1	127.4460	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|N<3>}	H(C[5a]C[5a]2)	127.7020	0.000	1	127.7020	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|N<3>}	H(C[5a]C[5a]2)	128.2290	0.205	2	128.2290	0.042	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|U<8>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CHH){1|C<4>,1|U<8>}	H(C[5a]C[5a]2)	128.2890	0.000	1	128.2890	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCO){1|C<4>}	H(C[5a]C[5a]2)	126.9290	0.000	1	126.9290	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<3>}	H(C[5a]C[5a]2)	127.4108	0.171	4	127.3318	0.053	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	H(C[5a]C[5a]2)	127.0160	0.000	1	127.3318	0.053	5	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCH){1|C<3>}	H(C[5a]C[5a]2)	126.6920	0.000	1	126.6920	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCO){1|C<4>}	H(C[5a]C[5a]2)	127.7560	0.000	1	127.7560	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC[6a]O){1|C<4>}	H(C[5a]C[5a]2)	127.6745	0.302	2	127.6745	0.091	2	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.8730	0.000	1	124.8730	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<3>}	H(C[5a]C[5a]2)	127.7320	0.048	3	127.9439	0.067	7	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CNO){1|C<4>}	H(C[5a]C[5a]2)	128.1028	0.233	4	127.9439	0.067	7	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]2)	127.7717	0.914	38	127.7751	0.814	39	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(COO){1|C<4>}	H(C[5a]C[5a]2)	127.9050	0.000	1	127.7751	0.814	39	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|W<8>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CHH){1|B<4>,1|C<4>}	H(C[5a]C[5a]2)	125.5170	0.000	1	125.5170	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(COO){1|C<4>}	H(C[5a]C[5a]2)	127.0960	0.000	1	127.0960	0.000	1	126.0336	0.915	1102	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.1820	0.000	1	125.1820	0.000	1	125.6758	2.065	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]N[5]2){1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.1770	0.000	1	124.1770	0.000	1	125.6758	2.065	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.1740	0.079	2	126.1740	0.006	2	125.6758	2.065	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a]2)	124.3250	0.000	1	124.3250	0.000	1	125.6758	2.065	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])2(H){1|H<1>,2|N<2>,2|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[5]N[5]2){2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	128.0230	0.000	1	128.0230	0.000	1	125.6758	2.065	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[5a]N[5a])(H){1|Ni<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.2300	0.000	1	126.2300	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|Co<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4888	0.130	5	126.4888	0.017	5	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<2>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.7030	0.219	4	126.7030	0.048	4	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C[6])(H){1|Ni<4>,1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.1460	0.000	1	126.1460	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,3|C<3>}	C[5a](C[5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.3880	0.222	2	126.3880	0.049	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a,5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.0205	0.028	2	127.0205	0.001	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Au)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Au)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0150	0.158	2	126.0150	0.025	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0850	0.000	1	126.0850	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.9160	0.000	1	126.1793	0.126	16	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1031	0.298	14	126.1793	0.126	16	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Co<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5090	0.000	1	126.1793	0.126	16	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cr)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cr<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cr)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3270	0.144	2	126.3270	0.021	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,1|C<4>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4300	0.000	1	126.4377	0.071	9	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.8920	0.000	1	126.4377	0.071	9	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Cu)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3739	0.236	7	126.4377	0.071	9	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Fe)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4460	2.287	9	125.4460	5.228	9	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ir<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8610	0.000	1	125.8610	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2871	2.763	18	126.2871	7.635	18	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mo)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Mo)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4440	0.014	2	126.4440	0.000	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	126.7760	0.197	4	126.6650	0.087	57	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6566	0.300	53	126.6650	0.087	57	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6800	0.257	4	126.6800	0.066	4	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Pt<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3655	0.204	6	126.3655	0.042	6	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Re)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Re<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Re)(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.5100	0.000	1	125.5100	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Rh)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Rh)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.7960	0.506	2	126.2533	1.012	3	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Rh)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Rh<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Rh)(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.1680	0.000	1	126.2533	1.012	3	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Sb)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sb<6>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Sb)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9680	0.089	2	125.9680	0.008	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Sn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Sn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Sn)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3925	0.390	16	126.3925	0.152	16	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|Zn<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6795	0.285	12	126.7661	0.124	18	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4245	0.196	2	126.7661	0.124	18	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Zn<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.1968	0.195	4	126.7661	0.124	18	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6])(C[5a]C[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	131.2220	1.724	2	131.2220	2.972	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.0372	6.823	6	123.0372	46.551	6	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Fe<5>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Fe)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	127.3235	0.172	8	127.3235	0.029	8	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.1740	0.000	1	126.1740	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|H<1>,1|N<3>,5|C<3>}	H(C[5a]C[5a]2)	126.3830	0.000	1	126.3830	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]Pt)(C[5a]C[5a]H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	128.5190	0.173	2	128.5190	0.030	2	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.5060	0.000	1	127.5060	0.000	1	126.4454	2.833	203	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[6]C[6]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.3900	0.000	1	126.3900	0.000	1	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a]2)	125.8860	0.000	1	126.1000	0.047	7	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.0340	0.000	1	126.1000	0.047	7	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3880	0.107	2	126.1000	0.047	7	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2){1|O<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.0013	0.111	3	126.1000	0.047	7	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(C[6]C[6]2){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.5820	0.000	1	127.5820	0.000	1	126.2969	0.277	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCH){1|C<2>,1|H<1>}	H(C[5a]C[5a]2)	126.7090	0.038	2	126.7090	0.001	2	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NCS){2|H<1>}	H(C[5a]C[5a]2)	126.4988	0.085	4	126.4988	0.007	4	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6]S){2|H<1>}	H(C[5a]C[5a]2)	126.4440	0.000	1	126.4440	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(NC[6a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.0850	0.000	1	128.0850	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(NOO){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	128.1810	0.000	1	128.1810	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]N)(H){1|C<3>,1|S<2>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NCH){1|C<3>}	H(C[5a]C[5a]2)	127.0160	0.000	1	127.0160	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NC[6a]H){1|C<3>}	H(C[5a]C[5a]2)	126.9550	0.000	1	126.9550	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NCH){1|C<4>}	H(C[5a]C[5a]2)	127.1923	0.075	3	127.1923	0.006	3	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NC[6a]H){1|C<4>}	H(C[5a]C[5a]2)	127.0950	0.000	1	127.0950	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|C<4>}	H(C[5a]C[5a]2)	126.9403	0.102	3	126.9403	0.010	3	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(NCH){1|C<3>}	H(C[5a]C[5a]2)	127.9520	0.000	1	127.9520	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NHH){1|H<1>}	H(C[5a]C[5a]2)	127.4950	0.000	1	127.4950	0.000	1	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|C<4>,1|O<1>}	H(C[5a]C[5a]2)	125.8820	0.206	2	126.0684	0.047	5	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)(C[5a]N[5a]O)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(NHH){1|H<1>,1|O<1>}	H(C[5a]C[5a]2)	126.1927	0.124	3	126.0684	0.047	5	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]N)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(NOO){1|N<3>}	H(C[5a]C[5a]2)	127.8170	0.201	2	127.8170	0.040	2	126.9263	0.429	27	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7440	0.000	1	126.8410	0.019	2	126.8410	0.019	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]2)(N[5a]C[5a]H){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.9380	0.000	1	126.8410	0.019	2	126.8410	0.019	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2){1|H<1>}	H(C[5a]C[5a]2)	127.3255	0.013	2	127.3255	0.000	2	127.3255	0.000	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SCrC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]S)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(SCrC){2|H<1>}	H(C[5a]C[5a]2)	126.4870	0.035	2	126.4870	0.001	2	126.4870	0.001	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Cu<4>,1|Pd<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1805	0.097	2	126.1998	0.145	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Pd<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0840	0.000	1	126.1998	0.145	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Ni<4>,1|Pt<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2513	0.590	3	126.1998	0.145	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	127.2210	0.000	1	127.2210	0.000	1	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|B<4>,1|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7000	0.415	3	126.5922	0.552	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.7490	0.000	1	126.5922	0.552	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.3520	1.496	2	126.5922	0.552	6	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	123.1100	0.000	1	123.1100	0.000	1	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]C[6,6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	123.5820	0.000	1	123.5820	0.000	1	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[6,6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6,6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	122.7550	0.000	1	122.7550	0.000	1	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4820	0.000	1	123.4820	0.000	1	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|H<1>,1|N<2>,1|O<2>}	C[5a](C[6]N[6]O[6])(C[5a]C[5a]H)(C[5a]S[5a]H){1|B<4>,1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.3775	0.029	2	124.3775	0.001	2	125.5609	2.222	19	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.2100	0.000	1	126.2100	0.000	1	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.1330	0.000	1	126.1330	0.000	1	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[6]C[6,6a]C[5,6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	125.6223	0.268	3	125.6223	0.072	3	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|Cu<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.6590	0.000	1	125.6590	0.000	1	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2067	0.105	3	126.2067	0.011	3	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1900	0.000	1	126.1060	0.025	4	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]C){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0780	0.182	3	126.1060	0.025	4	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.2107	0.236	11	126.0689	0.640	49	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,1|S<2>,2|H<1>}	H(C[5a]C[5a]2)	124.3525	2.251	4	126.0689	0.640	49	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.2746	0.320	11	126.0689	0.640	49	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	126.1990	0.142	6	126.0689	0.640	49	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6]C[6]O[6])(C[5a]C[5a]H)(N[5a]C[5a]H){1|B<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2019	0.246	17	126.0689	0.640	49	126.0530	0.521	62	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|Ir<6>,1|N<3>,3|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6790	0.000	1	127.6790	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]C[6,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[6]C[5a,6]C[6,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.2013	0.193	6	126.2013	0.037	6	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]O[6])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<5>,1|O<2>,2|C<3>}	C[5a](C[6]C[5a,6]O[6])(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.4565	0.291	2	126.4565	0.084	2	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]S[6])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ni<4>,1|S<2>,2|C<3>}	C[5a](C[6]C[5a,6]S[6])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.8230	0.000	1	126.8230	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Al)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Al<4>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Al)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8100	0.000	1	126.8100	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|Cu<5>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3505	0.397	2	126.6910	0.635	4	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<5>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Cu)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.0315	1.133	2	126.6910	0.635	4	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<4>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pd)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1620	0.000	1	126.1243	0.002	3	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pd<5>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pd)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1055	0.039	2	126.1243	0.002	3	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Pt<4>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Pt)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3700	0.000	1	126.3700	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<5>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Ru)(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6410	0.460	3	126.4312	0.132	12	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Ru<8>,1|N<3>,2|C<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Ru)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3613	0.326	9	126.4312	0.132	12	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]C[5a]Zn)(C[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.7390	0.000	1	126.7390	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.3650	0.000	1	128.0025	0.137	4	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.0795	0.030	2	128.0025	0.137	4	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.4860	0.000	1	128.0025	0.137	4	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.2560	0.542	6	128.2560	0.294	6	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.3000	0.174	8	128.3000	0.030	8	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pd)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.7823	0.151	3	128.7823	0.023	3	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pt)(C[5a]C[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.4153	0.205	10	128.4153	0.042	10	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Cu<5>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Cu)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.2670	0.000	1	128.2670	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<5>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Fe)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.6260	0.000	1	127.6150	0.000	2	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Fe<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Fe)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.6040	0.000	1	127.6150	0.000	2	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Mn<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Mn)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.2430	0.000	1	128.2430	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.2070	0.000	1	128.3626	0.044	5	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Os<7>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Os)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.4015	0.221	4	128.3626	0.044	5	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pd<4>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pd)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.1050	0.000	1	128.1050	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Pt<4>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Pt)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.3224	0.444	5	128.3224	0.197	5	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|Ru<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ru)(C[5a]C[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	128.1450	0.000	1	128.1450	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H)	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]N)(H){1|Ir<6>,1|C<3>,1|N<3>}	C[5a](C[6]C[6]N[6])(N[5a]N[5a]Ir)(C[5a]C[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	129.2060	0.000	1	129.2060	0.000	1	127.5740	0.995	80	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(H){1|C<4>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]O[5a]C){1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	126.4330	0.000	1	126.4330	0.000	1	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(H){1|C<4>,4|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){5|C<3>}	H(C[5a]C[5a]2)	122.6845	0.214	2	122.6845	0.046	2	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Ni<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0575	0.035	2	126.0575	0.001	2	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	126.7680	0.000	1	126.7680	0.000	1	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]H)(C[5a]O[5a]C){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0830	0.000	1	126.0830	0.000	1	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]Br)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]Br)(H){1|Br<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]S[5a]Br)(C[5a]C[5a]H){1|Br<1>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.8122	0.196	6	123.8122	0.038	6	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,4|C<3>}	H(C[5a]C[5a]2)	123.0990	0.068	3	123.2280	0.070	4	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){5|C<3>}	H(C[5a]C[5a]2)	123.6150	0.000	1	123.2280	0.070	4	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	122.4984	0.660	9	122.4984	0.436	9	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	123.3370	0.000	1	123.3010	0.003	2	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(H){1|C<3>,1|C<4>,1|N<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.2650	0.000	1	123.3010	0.003	2	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.3090	0.000	1	123.3090	0.000	1	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]C){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	124.5457	0.661	6	124.5457	0.437	6	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6,6a]C[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.8770	0.000	1	122.8770	0.000	1	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.7895	0.005	2	123.7895	0.000	2	123.7547	1.653	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[6a]B[6a]C[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9050	0.321	2	125.9050	0.103	2	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.5380	0.000	1	125.5380	0.000	1	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.2350	0.000	1	126.2350	0.000	1	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[5,6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a]2)	122.9830	0.627	4	122.9830	0.393	4	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]C){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.3833	0.892	4	125.3833	0.796	4	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9126	0.770	8	126.0834	0.190	37	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9953	0.379	9	126.0834	0.190	37	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	126.2356	0.312	8	126.0834	0.190	37	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1617	0.160	12	126.0834	0.190	37	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.4190	0.000	1	127.4190	0.000	1	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.3230	0.475	3	127.2442	0.359	6	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1653	0.809	3	127.2442	0.359	6	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|C<4>,2|C<3>}	C[5a](C[6a]C[6a,6a]2)(C[5a]C[5a]H)(N[5a]N[5a]C){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.3830	0.000	1	127.3830	0.000	1	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,1|N<2>,3|C<3>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6554	1.428	10	127.5885	1.885	11	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|H<1>,2|C<3>,2|N<2>}	C[5a](C[6a]C[6a]N[6a])(C[5a]C[5a]H)(N[5a]N[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9200	0.000	1	127.5885	1.885	11	126.2334	1.595	68	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]C[6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.3800	0.000	1	126.3800	0.000	1	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.6105	0.780	8	126.6105	0.608	8	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Pt)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a,6a])(N[5a]C[5a]Pt)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.1475	0.583	4	126.1475	0.339	4	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pd<4>,3|C<3>}	C[5a](C[6a]C[5a,6a]C[6a])(N[5a]C[5a]Pd)(C[5a]C[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3780	0.253	4	126.3780	0.064	4	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6,6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.5940	0.000	1	126.5940	0.000	1	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Al)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Al)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2940	0.000	1	126.2940	0.000	1	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Au)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Au<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Au)(C[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	125.8454	0.523	8	125.8454	0.274	8	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9230	0.000	1	125.9230	0.000	1	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	126.1840	0.102	4	126.1840	0.010	4	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ga<3>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ga)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5215	0.363	4	126.5215	0.131	4	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](C[6a]C[6a]N[6a])(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	126.0824	0.310	10	126.0824	0.096	10	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(N[5a]C[6a]N[5a])(C[5a]C[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	127.3840	0.000	1	127.3840	0.000	1	126.2547	0.288	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(H){2|C<4>}	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>}	H(C[5a]C[5a]2)	125.5735	0.021	2	125.5735	0.000	2	125.6370	0.012	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]C)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	125.7640	0.000	1	125.7640	0.000	1	125.6370	0.012	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H)	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]C[5,5a]H)(H){4|C<3>}	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<1>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.1190	0.000	1	125.1190	0.000	1	124.9960	0.030	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C[6a])(C[5a]N[5,5a]O)(H){1|C<4>,3|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<1>,3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.8730	0.000	1	124.8730	0.000	1	124.9960	0.030	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H)	C[5a](N[5]C[5,6a]C[5])(C[5a]S[5a]Ru)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5])(C[5a]S[5a]H)(H){1|Ru<9>,2|C<3>}	C[5a](N[5]C[5,6a]C[5])(C[5a]S[5a]Ru)(C[5a]C[5a]H){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	124.8920	0.000	1	124.8920	0.000	1	124.8920	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	124.3158	0.248	6	124.4040	0.106	7	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	C[5a](N[5a,5a]C[5a,5a]2)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.9330	0.000	1	124.4040	0.106	7	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5,5a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	123.5340	0.000	1	123.5340	0.000	1	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	124.9153	0.324	3	124.9153	0.105	3	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.1490	0.000	1	125.1450	0.013	3	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.1430	0.160	2	125.1450	0.013	3	124.6102	0.266	14	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]2)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.0175	0.008	2	125.0175	0.000	2	125.0300	0.000	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.0550	0.000	1	125.0550	0.000	1	125.0300	0.000	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C[6a])(C[5a]N[5a,5a]O)(H){4|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.4810	0.000	1	123.4810	0.000	1	124.3457	0.561	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C[6a])2(H){1|N<2>,5|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.7680	0.000	1	124.7680	0.000	1	124.3457	0.561	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C[6a])2(H)	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C[6a])2(H){1|N<2>,5|C<3>}	C[5a](N[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.7880	0.000	1	124.7880	0.000	1	124.3457	0.561	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.3225	0.517	2	126.2490	0.150	3	126.6533	0.696	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]H)(C[5a]N[5a,5a]N)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.1020	0.000	1	126.2490	0.150	3	126.6533	0.696	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]N)2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]N)2(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	127.5575	0.429	2	126.9565	1.006	4	126.6533	0.696	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,5a]N)2(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]N)2(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(NOO){2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	126.3555	1.179	2	126.9565	1.006	4	126.6533	0.696	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	125.2860	0.177	2	125.2860	0.031	2	125.2382	0.014	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.1570	0.000	1	125.1905	0.002	2	125.2382	0.014	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.2240	0.000	1	125.1905	0.002	2	125.2382	0.014	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1360	0.054	2	126.1360	0.003	2	125.9963	0.060	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5])(C[5a]C[5a,6]H)(H){1|N<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7170	0.000	1	125.7170	0.000	1	125.9963	0.060	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	125.5199	0.215	12	125.5199	0.046	12	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	125.5773	0.250	3	125.5773	0.063	3	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.0271	0.210	9	126.0271	0.044	9	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.2900	0.000	1	126.2900	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.3545	0.101	2	126.3545	0.010	2	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.3379	0.179	7	126.3379	0.032	7	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	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>}	H(C[5a]C[5a]2)	126.2660	0.000	1	126.2660	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6,6])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	125.5570	0.000	1	125.5570	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	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>}	H(C[5a]C[5a]2)	125.8510	0.000	1	125.8510	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CHO){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.9810	0.000	1	125.9810	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]O)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	126.1900	0.000	1	126.1900	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	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>}	H(C[5a]C[5a]2)	126.3110	0.000	1	126.3110	0.000	1	125.9184	0.148	40	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[5a])(H){1|B<4>,1|N<2>,1|S<2>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,2|F<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1552	0.752	4	125.1552	0.566	4	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(C[5a]C[5a]H){1|N<3>,1|S<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.4370	0.000	1	126.4370	0.000	1	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[5a]N[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,1|N<2>,1|N<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[5a]N[5a]2){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0830	0.000	1	126.0830	0.000	1	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.9512	0.147	10	125.9512	0.022	10	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|S<2>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S[5a])(C[5a]C[5a]H){1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9487	0.293	3	125.9487	0.086	3	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]N[5a,6]C[5a])(C[5a]C[5a]H){1|B<4>,1|H<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.0305	0.036	2	126.0305	0.001	2	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]H)(H){1|N<3>,1|P<4>,2|C<3>}	C[5a](N[5a,6]C[5a,6]P[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,2|O<1>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.2890	0.264	2	125.2890	0.070	2	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]O)(H){1|B<4>,1|N<3>,2|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N[5a])(C[5a]C[5a]H){1|N<3>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5790	0.000	1	126.5790	0.000	1	125.8215	0.252	24	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|F<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6585	0.036	2	125.4627	0.029	19	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.6395	0.231	2	125.4627	0.029	19	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4204	0.142	11	125.4627	0.029	19	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|B<4>,1|N<2>,4|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.3930	0.168	4	125.4627	0.029	19	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]C[6a])(H){1|C<4>,5|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,4|C<3>,4|H<1>}	H(C[5a]C[5a]2)	125.1880	0.000	1	125.1880	0.000	1	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0298	0.356	4	126.0298	0.127	4	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3587	0.123	12	126.3587	0.015	12	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1917	0.127	4	126.0017	0.051	10	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.8750	0.183	6	126.0017	0.051	10	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H){1|C<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.1430	0.000	1	126.1430	0.000	1	125.8630	0.182	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.9670	0.000	1	125.9670	0.000	1	126.4019	0.132	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NCH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.4393	0.067	4	126.4393	0.004	4	126.4019	0.132	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.1605	0.090	2	126.1605	0.008	2	126.4019	0.132	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	127.1700	0.000	1	127.1700	0.000	1	126.4019	0.132	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[5a]C[5a]2){1|N<3>,2|F<1>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6735	0.049	2	126.6735	0.002	2	126.6735	0.002	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]N[6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,2|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(N[6]C[6]2){1|C<3>,1|N<3>,2|C<4>,2|F<1>,5|H<1>}	H(C[5a]C[5a]2)	126.1380	0.000	1	126.1380	0.000	1	126.1380	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]N[5a])(C[5a]C[5a,6]H)(H){1|B<4>,3|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|F<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6725	0.056	2	126.6725	0.003	2	126.6725	0.003	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	124.9730	0.000	1	124.9135	0.007	2	124.9135	0.007	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	124.8540	0.000	1	124.9135	0.007	2	124.9135	0.007	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]C[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.4240	0.000	1	125.4240	0.000	1	125.4240	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.9220	0.000	1	125.9220	0.000	1	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]Br)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	126.2090	0.000	1	126.2090	0.000	1	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCH){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1755	0.023	2	125.1755	0.001	2	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.1220	0.233	3	125.1220	0.054	3	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[5a]O){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.0130	0.000	1	125.0130	0.000	1	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.0130	0.000	1	124.7841	0.347	7	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.2640	0.000	1	124.7841	0.347	7	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.8890	0.261	3	124.7841	0.347	7	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	124.2725	1.053	2	124.7841	0.347	7	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CN[5a]O){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	124.6535	0.508	2	124.6535	0.258	2	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	124.5930	0.000	1	125.1213	0.254	3	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.3855	0.299	2	125.1213	0.254	3	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C)(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.8137	0.147	3	124.8137	0.022	3	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.2745	0.214	2	125.2745	0.046	2	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	125.3715	0.172	2	125.3715	0.030	2	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.4810	0.000	1	125.4810	0.000	1	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]O)(C[5a]N[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]2)	126.1380	0.011	2	126.1380	0.000	2	125.1504	0.303	30	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|Cl<1>,1|H<1>,1|N<3>,5|C<3>}	H(C[5a]C[5a]2)	125.2120	0.000	1	125.2120	0.000	1	124.5574	1.176	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]C[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.3805	0.291	2	125.3805	0.084	2	124.5574	1.176	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5a])(C[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.4070	0.437	2	123.4070	0.191	2	124.5574	1.176	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.0780	0.000	1	124.8250	0.128	2	125.1316	0.057	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.5720	0.000	1	124.8250	0.128	2	125.1316	0.057	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.1620	0.000	1	125.1620	0.000	1	125.1316	0.057	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.1555	0.158	2	125.1555	0.025	2	125.1316	0.057	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	H(C[5a]C[5a]2)	125.2386	0.166	5	125.2386	0.028	5	125.1316	0.057	10	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]N)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NC[6a]2){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.5310	0.000	1	125.5310	0.000	1	125.8215	0.169	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]I)(C[5a]N[5a,6a]N)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(NOO){1|C<3>,1|H<1>,1|I<1>,1|N<2>}	H(C[5a]C[5a]2)	126.1120	0.000	1	126.1120	0.000	1	125.8215	0.169	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]N[6])(C[5a]C[5a,6a]H)(H){2|C<3>,2|C<4>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(N[6]C[6]2){2|C<4>,3|C<3>,5|H<1>}	H(C[5a]C[5a]2)	125.6210	0.000	1	125.6210	0.000	1	125.6210	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[6a])(H){6|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.2100	0.000	1	125.2100	0.000	1	125.2342	0.018	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]N)(H){1|N<2>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]C[5a]H){1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.2403	0.152	4	125.2403	0.023	4	125.2342	0.018	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H){1|Co<5>,3|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	125.8050	0.082	2	125.8050	0.007	2	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B[5])(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>,2|O<2>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|B<3>,1|C<3>}	H(C[5a]C[5a]2)	125.6090	0.000	2	125.6090	0.000	2	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	126.8145	0.359	2	126.8145	0.129	2	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1303	0.145	3	126.1303	0.021	3	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	127.1550	0.000	1	127.1550	0.000	1	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9903	0.129	3	125.9903	0.017	3	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ir<4>,1|H<1>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2720	0.000	1	126.2720	0.000	1	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	126.1023	0.202	3	126.6912	0.550	6	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	127.6680	0.000	1	126.6912	0.550	6	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|O<2>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	127.0860	0.604	2	126.6912	0.550	6	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5935	0.910	2	125.5935	0.828	2	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	128.1325	4.081	2	127.2180	10.835	3	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<5>,1|O<2>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	125.3890	0.000	1	127.2180	10.835	3	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Cu<4>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	126.0735	0.111	2	126.0735	0.012	2	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	126.2277	0.528	3	126.2277	0.279	3	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	125.6513	0.197	3	125.8352	0.083	5	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|C<3>}	H(C[5a]C[5a]2)	126.1110	0.031	2	125.8352	0.083	5	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ag)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ag<4>,1|C<3>}	C[5a](N[5a]C[5a]Ag)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1646	0.126	16	126.1646	0.016	16	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8037	1.005	6	126.5424	0.453	14	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<3>}	C[5a](N[5a]C[5a]Al)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3465	0.136	8	126.5424	0.453	14	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](N[5a]C[5a]Au)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8293	0.396	20	125.8293	0.157	20	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cd<5>,1|C<3>}	C[5a](N[5a]C[5a]Cd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3470	0.130	10	126.3470	0.017	10	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<4>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5160	0.013	2	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4598	0.276	53	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3040	0.271	88	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2941	0.307	28	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3965	0.236	63	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<4>}	C[5a](N[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4070	0.069	2	126.3652	0.074	236	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2555	0.103	2	126.1011	0.028	8	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0497	0.158	6	126.1011	0.028	8	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cl<1>,1|Cu<4>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|Cl<1>,1|H<1>}	H(C[5a]C[5a]2)	126.3200	0.250	2	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1337	0.177	4	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3703	0.256	14	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2907	0.501	155	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2230	0.158	4	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.1642	1.070	59	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0212	0.097	6	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.2175	0.078	4	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|N<3>}	C[5a](N[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.9575	0.180	2	126.2517	0.432	250	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2490	0.054	2	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2372	0.093	5	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3378	0.277	23	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2646	0.214	17	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1069	1.205	185	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|N<2>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.3956	0.155	8	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3404	1.200	231	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.4337	0.152	12	126.2499	1.261	483	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|C<3>}	C[5a](N[5a]C[5a]Hg)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1021	0.340	14	126.1021	0.116	14	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<4>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0677	0.510	6	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0517	0.469	67	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1536	0.320	87	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|H<1>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.4577	0.709	22	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<6>,1|N<3>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.8490	0.000	1	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<7>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3525	0.672	28	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	C[5a](N[5a]C[5a]Ir)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3139	0.381	18	126.1863	0.237	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C[5a](N[5a]C[5a]Li)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9301	1.431	11	125.9301	2.049	11	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5062	0.060	4	126.5062	0.004	4	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9333	1.991	106	126.0918	1.868	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3927	0.119	3	126.0918	1.868	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|N<2>}	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.4990	0.000	1	126.0918	1.868	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<6>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2220	0.199	119	126.0918	1.868	229	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8254	0.105	5	126.0398	0.129	59	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<3>}	C[5a](N[5a]C[5a]Mo)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0596	0.369	54	126.0398	0.129	59	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4835	0.149	6	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1376	0.813	376	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3044	0.190	7	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3130	0.118	40	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.5386	0.376	16	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|P<4>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.2960	0.234	4	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3857	0.149	12	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6395	0.043	2	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2005	0.721	20	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<6>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.4359	0.128	8	126.1884	0.544	491	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Os)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Os<6>,1|C<3>}	C[5a](N[5a]C[5a]Os)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4755	1.854	43	125.4755	3.438	43	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3151	0.384	68	126.2891	0.197	100	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.4215	0.188	18	126.2891	0.197	100	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|N<2>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2960	0.047	2	126.2891	0.197	100	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|O<2>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.2930	0.098	4	126.2891	0.197	100	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7665	0.962	8	126.2891	0.197	100	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2094	0.369	53	126.1460	0.132	77	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3630	0.224	4	126.1460	0.132	77	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|N<2>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2875	0.093	2	126.1460	0.132	77	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<6>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8953	0.265	18	126.1460	0.132	77	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9348	0.348	4	126.3441	0.241	71	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4094	0.598	39	126.3441	0.241	71	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3115	0.274	28	126.3441	0.241	71	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.2096	1.595	12	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|H<1>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.2700	0.000	1	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2220	0.288	120	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2641	0.347	70	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<4>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2695	0.047	2	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.1695	0.361	6	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<8>,1|H<1>}	C[5a](N[5a]C[5a]Rh)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	125.9001	0.831	8	126.1674	0.295	219	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<4>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0443	0.720	36	126.1434	0.903	185	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3933	0.321	10	126.1434	0.903	185	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1301	1.072	127	126.1434	0.903	185	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3732	0.226	12	126.1434	0.903	185	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sb)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<6>,1|C<3>}	C[5a](N[5a]C[5a]Sb)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6535	0.591	42	125.6535	0.349	42	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7048	0.378	44	125.9573	0.152	179	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|C<3>}	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0346	0.362	131	125.9573	0.152	179	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<6>,1|H<1>}	C[5a](N[5a]C[5a]Sn)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.2030	0.029	4	125.9573	0.152	179	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ti)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<6>,1|C<3>}	C[5a](N[5a]C[5a]Ti)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2455	0.122	6	126.2455	0.015	6	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3285	0.280	98	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3577	0.235	18	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.3367	0.223	38	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|O<2>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	126.1240	0.177	2	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3284	0.496	232	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.4465	0.100	2	126.3301	0.174	390	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.9240	0.000	1	126.9240	0.000	1	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]Zn)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	126.7860	0.000	1	126.7860	0.000	1	126.1947	0.631	3423	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:B[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(B[5]O[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]B[5])(C[5a]N[5a]C)(H){1|C<3>,2|O<2>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(B[5]O[5]2){2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	127.0310	0.000	1	127.0310	0.000	1	127.0310	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|Br<1>,1|C<4>}	H(C[5a]C[5a]2)	127.0725	0.103	6	127.0725	0.011	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	127.1430	0.000	1	127.1430	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|Br<1>,1|C<3>}	H(C[5a]C[5a]2)	127.0080	0.000	1	127.0080	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	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>}	H(C[5a]C[5a]2)	125.7000	0.000	1	125.7000	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1195	0.752	2	126.1195	0.565	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<4>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHN){2|C<4>}	H(C[5a]C[5a]2)	126.0975	0.168	2	126.0975	0.028	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9455	0.157	6	125.9455	0.025	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CCH){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.8825	0.050	2	125.8825	0.003	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.7290	0.000	1	123.9668	19.811	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	123.3278	4.794	12	123.9668	19.811	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.4195	0.190	2	123.9668	19.811	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0360	0.153	2	126.0360	0.023	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Au<4>,1|C<3>}	C[5a](N[5a]C[5a]Au)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6699	0.778	8	126.6699	0.606	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	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>}	H(C[5a]C[5a]2)	125.7730	0.000	1	125.7730	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.3885	0.504	2	125.3885	0.254	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.4380	0.000	1	125.4380	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CN[5]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.7000	0.000	1	125.7000	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CCN){2|H<1>}	H(C[5a]C[5a]2)	127.4590	0.000	1	127.4590	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3855	0.101	2	126.3855	0.010	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4135	0.125	4	125.8969	0.225	38	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5452	0.230	22	125.8969	0.225	38	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3697	0.251	12	125.8969	0.225	38	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1674	0.386	19	126.1674	0.149	19	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	126.1550	0.105	4	126.1550	0.011	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4018	0.545	16	126.4018	0.297	16	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]Pt)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]Pt){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4050	0.335	2	125.4050	0.112	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	H(C[5a]C[5a]2)	126.8700	0.177	3	126.8700	0.031	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1130	0.030	2	126.2047	0.026	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	126.3880	0.000	1	126.2047	0.026	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8028	0.213	5	126.7256	0.263	22	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|C<4>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9035	0.005	2	126.7256	0.263	22	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<5>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.1837	0.414	6	126.7256	0.263	22	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<4>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9652	0.110	4	126.7256	0.263	22	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	127.0360	0.684	5	126.7256	0.263	22	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHO){2|H<1>}	H(C[5a]C[5a]2)	127.0428	0.383	5	127.0428	0.147	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|H<1>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CNO){2|H<1>}	H(C[5a]C[5a]2)	126.7755	0.046	2	126.7755	0.002	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<4>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8650	0.090	5	126.7540	0.114	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<4>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9350	0.000	1	126.7540	0.114	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|H<1>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.7670	0.000	1	126.7540	0.114	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<8>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6292	0.478	6	126.7540	0.114	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9020	0.000	1	126.9020	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CCN){2|H<1>}	H(C[5a]C[5a]2)	127.0570	0.000	1	127.0570	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4870	0.000	1	126.4870	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5900	0.096	2	126.5900	0.009	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0499	1.788	12	126.0499	3.199	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4190	0.078	2	126.1770	0.084	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	126.0963	0.291	6	126.1770	0.084	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4387	0.111	3	126.3677	0.112	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){2|H<1>}	H(C[5a]C[5a]2)	126.1185	0.538	4	126.3677	0.112	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]C[6]){2|H<1>}	H(C[5a]C[5a]2)	126.4983	0.127	6	126.3677	0.112	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3834	0.267	32	126.3834	0.071	32	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5155	0.076	2	126.5155	0.006	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7320	0.195	2	126.7320	0.038	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2440	0.054	2	126.2440	0.003	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1227	0.090	4	126.1227	0.008	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3290	0.269	2	126.3290	0.072	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4000	0.000	1	126.4000	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	125.8203	0.723	3	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7482	0.115	4	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8876	0.165	11	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	127.0330	0.234	3	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.5860	0.000	1	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<4>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.9635	0.045	2	126.7429	0.201	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|H<1>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.9410	0.000	1	126.9410	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<5>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9190	0.093	3	126.9190	0.009	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Eu<7>,1|C<3>}	C[5a](N[5a]C[5a]Eu)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8465	0.453	2	126.8465	0.205	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2113	0.232	18	126.1681	0.079	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0571	0.377	7	126.1681	0.079	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8990	0.123	4	125.8990	0.015	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2315	0.671	2	125.9314	3.246	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8313	2.099	6	125.9314	3.246	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3120	0.020	2	126.3120	0.000	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7820	0.000	1	126.6938	0.038	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7153	0.130	6	126.6938	0.038	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4859	0.120	7	126.6938	0.038	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8758	0.172	6	126.6938	0.038	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7302	0.120	4	126.6938	0.038	24	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	H(C[5a]C[5a]2)	126.9216	0.173	5	126.9216	0.030	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(CC[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Hg<4>,1|H<1>}	C[5a](N[5a]C[5a]Hg)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	H(C[5a]C[5a]2)	125.9500	0.272	2	125.9500	0.074	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9270	0.351	2	125.9270	0.123	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<8>,1|H<1>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.9960	0.000	1	126.9960	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<5>,1|C<3>}	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.0370	1.216	2	124.0370	1.479	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|C<3>}	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9690	0.344	2	126.9190	0.050	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<4>,1|H<1>}	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8690	0.153	2	126.9190	0.050	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CCN){2|H<1>}	H(C[5a]C[5a]2)	126.9780	0.000	1	126.9780	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	124.6812	2.285	16	125.0207	4.621	20	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|C<3>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3785	0.306	4	125.0207	4.621	20	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<4>,1|H<1>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	127.0180	0.000	1	126.8775	0.030	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<5>,1|H<1>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.9518	0.120	6	126.8775	0.030	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mg<6>,1|H<1>}	C[5a](N[5a]C[5a]Mg)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8041	0.191	8	126.8775	0.030	15	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2792	0.197	4	126.3710	0.044	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5545	0.026	2	126.3710	0.044	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3510	0.000	1	126.3510	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<4>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5560	0.033	2	126.5560	0.001	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7280	0.182	2	126.7280	0.033	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CCN){2|H<1>}	H(C[5a]C[5a]2)	126.3847	0.879	3	126.3847	0.772	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.0105	1.765	6	125.0105	3.116	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2465	0.076	4	126.2465	0.006	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3787	0.344	10	126.3787	0.118	10	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3168	0.163	17	126.3168	0.027	17	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2583	0.273	4	126.2583	0.075	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3320	0.354	4	126.2387	0.096	10	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	126.1765	0.292	6	126.2387	0.096	10	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4590	0.144	3	126.4590	0.021	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Cl)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Cl){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5400	0.034	2	126.5400	0.001	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5196	0.489	27	126.5055	0.213	31	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4105	0.194	4	126.5055	0.213	31	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4870	0.258	12	126.4870	0.066	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]N[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8520	0.011	2	126.8520	0.000	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6330	0.132	2	126.6330	0.017	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Pt)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]Pt){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3320	0.585	5	126.3320	0.342	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]S){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4680	0.041	2	126.4680	0.002	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4980	0.127	2	126.4980	0.016	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5000	0.006	2	126.5000	0.000	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[4]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1960	0.129	2	126.1960	0.017	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3665	0.153	12	126.3583	0.022	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[5]){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2600	0.000	1	126.3583	0.022	13	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4091	0.388	9	126.4091	0.151	9	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<3>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5865	0.216	2	126.4553	0.055	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4115	0.241	6	126.4553	0.055	8	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3340	0.192	2	126.4393	0.052	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[6a]O){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6500	0.000	1	126.4393	0.052	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8505	0.255	15	126.8006	0.156	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0800	1.162	2	126.8006	0.156	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|H<1>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8871	0.222	8	126.8006	0.156	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2135	1.289	2	123.2135	1.662	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4735	0.015	2	126.4735	0.000	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2){2|H<1>}	H(C[5a]C[5a]2)	125.6130	0.161	2	125.6130	0.026	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9370	0.517	3	125.9370	0.267	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9411	0.140	8	126.0252	0.035	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[5]){2|H<1>}	H(C[5a]C[5a]2)	126.1935	0.166	4	126.0252	0.035	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4025	0.268	2	126.4025	0.072	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2200	0.298	21	126.1657	0.083	37	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0945	0.266	16	126.1657	0.083	37	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2532	0.113	6	126.2532	0.013	6	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	H(C[5a]C[5a]2)	126.3310	0.000	1	126.3310	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3880	0.103	2	126.3880	0.011	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9262	0.225	4	125.9262	0.051	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0760	0.070	4	126.1273	0.897	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2100	0.098	4	126.1273	0.897	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<5>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0958	1.806	4	126.1273	0.897	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[6a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9055	0.347	2	125.9055	0.121	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8289	0.223	18	126.8217	0.039	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8031	0.125	7	126.8217	0.039	25	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|H<1>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.9970	0.000	1	126.9970	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CNS){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.5670	0.919	2	127.5670	0.845	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3831	0.316	14	126.3831	0.100	14	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[5a]P){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2550	0.158	2	126.2550	0.025	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6]O){2|H<1>}	H(C[5a]C[5a]2)	126.1410	0.000	1	126.1410	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5450	0.000	1	125.5450	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.4080	0.344	2	125.4080	0.118	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|H<1>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.5422	0.181	4	126.5422	0.033	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CCO){2|H<1>}	H(C[5a]C[5a]2)	127.1430	0.000	1	127.1430	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5590	0.000	1	126.5590	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2190	0.154	2	126.2190	0.024	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]N){2|H<1>}	H(C[5a]C[5a]2)	126.6085	0.018	2	126.6085	0.000	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]O){2|H<1>}	H(C[5a]C[5a]2)	126.6390	0.000	1	126.6390	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|H<1>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[5a]S){2|H<1>}	H(C[5a]C[5a]2)	126.2150	0.245	4	126.2150	0.060	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6418	0.057	4	125.6418	0.003	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2815	0.680	2	126.2815	0.462	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<5>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2310	0.076	2	126.2040	0.075	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1860	0.382	3	126.2040	0.075	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<4>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	127.0840	0.000	1	127.0840	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|H<1>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CN[5]O){2|H<1>}	H(C[5a]C[5a]2)	126.6280	0.000	1	126.6280	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]2){2|H<1>}	H(C[5a]C[5a]2)	126.4740	0.086	2	126.4740	0.007	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.8540	4.520	2	123.8540	20.429	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<5>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7230	0.177	2	126.1030	0.083	7	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2550	0.125	5	126.1030	0.083	7	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	127.0690	0.000	1	127.0690	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<6>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHO){2|H<1>}	H(C[5a]C[5a]2)	126.8480	0.000	1	126.8480	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<7>,1|C<3>}	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7740	0.180	2	126.7740	0.032	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.9430	0.204	4	126.8798	0.051	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<5>,1|H<1>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.6270	0.000	1	126.8798	0.051	5	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sr<7>,1|C<3>}	C[5a](N[5a]C[5a]Sr)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9850	0.163	2	126.9850	0.026	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2180	0.201	3	126.2180	0.040	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Br){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1180	0.516	4	126.1180	0.266	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6075	0.229	4	126.6075	0.053	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2593	0.385	16	126.2593	0.148	16	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[6])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[6]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5978	0.141	4	126.5978	0.020	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4034	0.308	50	126.3077	0.258	92	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3407	0.373	6	126.3077	0.258	92	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1693	0.696	36	126.3077	0.258	92	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6190	0.107	2	126.5998	0.005	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]N){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5805	0.029	2	126.5998	0.005	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Pt)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]Pt){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9117	0.994	3	125.9117	0.987	3	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9975	0.199	2	125.9975	0.039	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.1340	0.000	1	127.1340	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<3>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	122.6240	0.000	1	126.4627	1.524	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7853	0.198	3	126.4627	1.524	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7540	0.416	4	126.4627	1.524	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8893	0.125	4	126.4627	1.524	12	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4990	0.267	2	126.4990	0.071	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7775	0.036	2	126.8800	0.015	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|H<1>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(COO){2|H<1>}	H(C[5a]C[5a]2)	126.9825	0.026	2	126.8800	0.015	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	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>}	H(C[5a]C[5a]2)	126.0600	0.000	1	126.0600	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCH){3|C<3>}	H(C[5a]C[5a]2)	127.1730	0.000	1	127.1730	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Cu<4>,2|C<3>}	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CCH){1|C<3>}	H(C[5a]C[5a]2)	126.8320	0.000	1	126.8320	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CNO){1|Br<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	128.1275	0.677	2	128.1275	0.458	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Br)(C[5a]N[5a]C)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|Br<1>,1|C<3>,1|N<2>}	H(C[5a]C[5a]2)	126.9800	0.000	1	126.9800	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CN[6]O){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.1020	0.000	1	127.1020	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.8970	0.000	1	127.2090	0.195	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(COO){3|C<3>}	H(C[5a]C[5a]2)	127.5210	0.000	1	127.2090	0.195	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Co<6>}	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHN){1|C<4>}	H(C[5a]C[5a]2)	127.5960	0.243	2	127.5960	0.059	2	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cu<4>}	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]2)	128.1300	0.000	1	128.1300	0.000	1	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Fe<6>}	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CHN){1|C<4>}	H(C[5a]C[5a]2)	127.6232	0.215	4	127.6232	0.046	4	126.3146	0.922	949	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Pt<4>,2|N<3>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(C[5]N[5]2){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	128.5295	0.100	2	128.5295	0.010	2	128.5295	0.010	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]2)(C[5a]C[5a]H){1|C<2>,1|H<1>,2|C<3>,2|N<3>}	H(C[5a]C[5a]2)	126.5880	0.687	2	126.5880	0.472	2	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(H){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	123.9930	0.000	1	123.9930	0.000	1	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|Zn<5>,1|N<2>,2|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]N[5a]C){1|Zn<5>,1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	126.5390	0.000	1	126.5390	0.000	1	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	128.7370	0.000	1	127.4454	0.821	5	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(C[5a]C[5a]H){1|O<1>,2|C<3>,2|C<4>,2|N<3>}	H(C[5a]C[5a]2)	127.1225	0.632	4	127.4454	0.821	5	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]2)	124.0350	0.238	2	124.0350	0.056	2	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]S[5a]H)(H){1|C<3>,1|I<1>,1|N<2>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[5a]S[5a]I){1|H<1>,1|I<1>,2|C<3>}	H(C[5a]C[5a]2)	124.2480	0.000	1	124.2480	0.000	1	126.1044	2.721	12	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(H){1|Pt<5>,1|C<4>,4|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6]C[6]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.9160	0.000	2	123.9160	0.000	2	123.9160	0.000	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ag)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ag<3>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Ag)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4065	0.215	6	126.4065	0.046	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|H<1>,5|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.4035	0.527	2	125.3620	0.101	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){6|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.3205	0.135	2	125.3620	0.101	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cu<3>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2766	0.093	7	126.2221	0.040	9	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Cu<4>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0315	0.415	2	126.2221	0.040	9	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ir<6>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0360	0.000	1	125.6413	0.118	3	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ir<6>,5|C<3>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.4440	0.054	2	125.6413	0.118	3	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ni<4>,5|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.9883	0.134	3	125.9883	0.018	3	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Pd<4>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9755	0.169	2	125.9755	0.029	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Pt<4>,5|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.8830	0.000	1	125.9777	0.007	3	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Pt<5>,5|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.0250	0.000	2	125.9777	0.007	3	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Re<6>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1033	0.269	4	126.1033	0.073	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Rh<4>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0471	0.273	8	125.9553	0.087	13	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Rh<6>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9153	0.201	4	125.9553	0.087	13	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Rh<6>,5|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.3810	0.000	1	125.9553	0.087	13	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ru<6>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]2)	126.3670	0.000	1	126.4250	0.007	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Ru<6>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4830	0.000	1	126.4250	0.007	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(H){1|Zn<4>,1|N<2>,4|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0141	0.225	14	126.0141	0.050	14	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){1|N<2>,1|S<2>,3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	127.3513	0.108	3	127.2413	0.056	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(H){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.9110	0.000	1	127.2413	0.056	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.4451	0.995	7	125.4574	0.455	15	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.2100	0.209	2	125.4574	0.455	15	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,5|C<3>}	H(C[5a]C[5a]2)	125.6025	0.012	2	125.4574	0.455	15	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	125.5300	0.258	4	125.4574	0.455	15	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<4>,3|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.7038	0.975	6	126.0437	0.726	10	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<6>,3|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.6270	0.163	2	126.0437	0.726	10	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Al<6>,3|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4800	0.051	2	126.0437	0.726	10	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){2|C<3>,2|C<4>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(C[6a]C[6a]2){2|C<3>,3|C<4>,4|H<1>}	H(C[5a]C[5a]2)	125.9570	0.130	2	125.9570	0.017	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.6110	0.000	1	124.9155	0.463	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]2)	124.6837	0.610	3	124.9155	0.463	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.4795	0.138	2	126.4763	0.019	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Co<4>,3|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.4748	0.158	4	126.4763	0.019	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<3>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.5476	0.230	8	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<3>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.5553	0.209	4	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<3>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4913	0.307	4	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.8840	0.000	1	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.7160	0.391	3	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Cu<4>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.5001	0.039	7	126.5593	0.051	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<3>,3|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.5865	0.052	2	126.4348	0.040	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3180	0.076	3	126.4348	0.040	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.3611	0.216	11	126.4348	0.040	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,3|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.4646	0.217	5	126.4348	0.040	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,3|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.5528	0.162	6	126.4348	0.040	27	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.0145	0.111	4	126.1851	0.046	8	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<5>,3|C<3>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3195	0.192	2	126.1851	0.046	8	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Mo<8>,3|C<3>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.3920	0.086	2	126.1851	0.046	8	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.0360	0.000	1	126.2090	0.018	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.0540	0.000	1	126.2090	0.018	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Ni<4>,3|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.2910	0.049	4	126.2090	0.018	6	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Pt<4>,3|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.0030	0.188	2	126.0030	0.035	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Sn<6>,3|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2680	0.000	1	126.3660	0.019	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Sn<6>,3|C<3>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4640	0.000	1	126.3660	0.019	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(H){1|Zn<4>,1|C<4>,2|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.5330	0.134	4	126.5330	0.018	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.3880	0.000	1	126.3880	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]O)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	125.2460	0.000	1	125.2460	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|F<1>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7400	0.000	1	127.1141	0.155	41	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	H(C[5a]C[5a]2)	127.0530	0.000	1	127.1141	0.155	41	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.2760	0.322	2	127.1141	0.155	41	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.1179	0.451	29	127.1141	0.155	41	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	127.1140	0.171	8	127.1141	0.155	41	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]N[5a]C[5])(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7120	0.000	1	126.7120	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Pt<4>,2|C<3>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(C[6a]C[6a]2){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	128.3950	0.000	1	128.3950	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.8400	0.000	1	126.8400	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.2980	0.201	4	127.2980	0.040	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]Mn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){1|Mn<5>,2|C<3>}	C[5a](N[5a]N[5a]Mn)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.7990	0.204	2	126.7990	0.041	2	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.5807	0.682	4	127.5807	0.465	4	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(H){1|Ru<9>,3|C<3>}	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(C[6a]C[6a]2){1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8000	0.000	1	125.8000	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|Cl<1>,1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.9120	0.000	1	126.8052	0.042	25	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,1|O<2>,5|C<3>}	H(C[5a]C[5a]2)	126.9587	0.069	3	126.8052	0.042	25	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.6140	0.073	4	126.8052	0.042	25	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){5|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.8168	0.217	17	126.8052	0.042	25	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<8>,4|C<3>}	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.1128	0.770	4	128.0886	0.448	5	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Ir<9>,4|C<3>}	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(C[6a]C[6a]2){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.9920	0.000	1	128.0886	0.448	5	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])2(H)	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])2(H){1|Zn<4>,4|C<3>}	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(C[6a]C[6a]2){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4710	0.000	1	123.4710	0.000	1	126.4474	0.504	268	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){3|C<3>}	H(C[5a]C[5a]2)	127.0275	0.040	2	127.0275	0.002	2	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NAlC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NAlC){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.8035	0.172	2	126.8035	0.030	2	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCC){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.2498	0.133	6	127.2498	0.018	6	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	127.9626	0.191	12	127.5881	0.305	24	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NCH){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.2137	0.544	12	127.5881	0.305	24	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NC[6]H){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.3020	0.000	1	127.3020	0.000	1	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	127.8585	0.193	2	127.2110	0.175	8	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	127.0420	0.000	1	127.2110	0.175	8	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.9858	0.129	5	127.2110	0.175	8	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHS){1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	128.0825	0.183	2	128.0825	0.034	2	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NSS){1|C<2>,2|C<3>}	H(C[5a]C[5a]2)	127.8450	0.000	1	127.8450	0.000	1	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(NHH){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	127.4170	0.000	1	127.4170	0.000	1	127.4403	0.255	47	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5]C[5]2){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	H(C[5a]C[5a]2)	126.8620	0.000	1	127.5015	0.818	2	127.5015	0.818	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5]-3:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5]C[5]2)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(N[5]C[5]2){1|C<2>,2|O<1>,4|C<3>}	H(C[5a]C[5a]2)	128.1410	0.000	1	127.5015	0.818	2	127.5015	0.818	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](N[5a]C[5a,6a]N[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.9980	0.000	1	126.9980	0.000	1	127.3685	0.090	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Cu<5>,3|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(N[5a]C[5a]2){1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.3765	0.077	2	127.3765	0.006	2	127.3685	0.090	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]2)(H){1|C<4>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(C[5a]C[5a]H)(N[5a]N[5a]C){1|N<3>,1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	127.7230	0.000	1	127.7230	0.000	1	127.3685	0.090	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(PCO){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	120.8740	0.000	1	120.8740	0.000	1	120.8740	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[6a]N[5a])(C[6a]C[6a,6a]2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[6a]C[6a,6a]2)(C[5a]C[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a]2)	127.1050	0.064	2	127.1050	0.004	2	127.1050	0.004	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]2)(H){1|Ir<6>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a]Ir)(C[5a]C[5a]H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.4730	0.000	1	126.4730	0.000	1	126.4730	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]2)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4880	0.182	3	125.4880	0.033	3	126.0823	3.559	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.0640	0.064	2	125.0640	0.004	2	126.0823	3.559	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){2|H<1>}	H(C[5a]C[5a]N[5a])	129.9020	0.000	1	129.9020	0.000	1	126.0823	3.559	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H)	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,5a]C[6a])(N[5a]C[5a,5a]C)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.2535	0.090	2	124.2535	0.008	2	124.2535	0.008	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H)	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6,6]N)(N[5a]C[5a,6,6]C)(H){2|C<4>}	C[5a](C[5a,6,6]C[5a,6,6]C[3,6,6])(C[5a]N[5a]H)(NOO){1|H<1>,4|C<4>}	H(C[5a]C[5a]N[5a])	129.7130	0.000	1	129.7130	0.000	1	129.7130	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7210	0.000	1	124.7210	0.000	1	124.7210	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]N[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6]C[5a,6]N[6,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.1880	0.000	1	124.1880	0.000	1	124.6061	0.194	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1960	0.000	1	125.1960	0.000	1	124.6061	0.194	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,3|C<3>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.9870	0.000	1	124.5718	0.159	5	124.6061	0.194	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,1|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.1860	0.322	2	124.5718	0.159	5	124.6061	0.194	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.7500	0.011	2	124.5718	0.159	5	124.6061	0.194	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:B[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]B[5a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]B[5a])(N[5a]C[5a,6a]C)(H){2|C<3>,2|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(B[5a]O[5a]2)(C[5a]N[5a]H){1|C<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.4860	0.076	2	124.4860	0.006	2	124.4860	0.006	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a])(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1660	0.000	1	125.1660	0.000	1	125.1660	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[4a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[4a]C[4a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[4a]C[4a]2)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4780	0.000	1	124.4780	0.000	1	124.4780	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5])(C[5a]N[5a]H){1|Se<2>,1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7740	0.000	1	124.7740	0.000	1	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H){1|H<1>,1|N<2>,1|O<1>,2|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0100	0.000	1	127.0100	0.000	1	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[5])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	130.4500	0.000	1	130.4500	0.000	1	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6490	0.000	1	124.9297	0.059	3	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5])(C[5a]N[5a]H){1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0700	0.000	2	124.9297	0.059	3	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5])(C[5a]N[5a]H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1092	0.123	5	125.1092	0.015	5	125.6881	2.884	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:B[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]B[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(B[5]O[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]B[5])(N[5a]C[5a,6a]C)(H){2|C<3>,2|O<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(B[5]O[5]2){1|H<1>,2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.0920	0.236	2	124.0920	0.056	2	124.0920	0.056	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7540	0.000	1	124.8315	0.012	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9090	0.000	1	124.8315	0.012	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0841	1.752	8	125.0841	3.068	8	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4890	0.000	1	124.4890	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<3>,1|N<2>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4300	0.000	1	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7889	0.170	22	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6310	0.205	2	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6630	0.000	1	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|Se<2>,1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2785	0.394	2	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.4530	0.267	3	124.6976	0.058	31	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCS){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1770	0.000	1	125.1770	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9000	0.034	2	126.5937	8.606	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.9810	0.000	1	126.5937	8.606	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7790	0.010	2	124.7790	0.000	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7595	0.113	4	124.7595	0.013	4	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3930	0.000	1	124.3930	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5213	0.157	3	124.4682	0.028	4	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.3090	0.000	1	124.4682	0.028	4	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9545	0.050	2	124.9545	0.003	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<2>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.9110	3.957	2	125.4256	5.526	7	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4314	0.225	5	125.4256	5.526	7	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1643	1.515	8	125.1643	2.296	8	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6641	0.165	8	124.6896	0.024	10	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7915	0.040	2	124.6896	0.024	10	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5900	0.146	4	124.6736	0.051	5	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0080	0.000	1	124.6736	0.051	5	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9260	0.000	1	124.9260	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]O){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8330	0.000	1	124.8330	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6400	0.106	4	124.8118	0.073	8	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9835	0.282	4	124.8118	0.073	8	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.8330	0.000	1	124.8330	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCC){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6660	0.000	1	124.6660	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1420	0.878	21	125.1420	0.771	21	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7032	0.120	5	124.7032	0.014	5	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5930	0.000	1	124.9111	0.035	18	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9270	0.000	1	124.9111	0.035	18	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9299	0.181	16	124.9111	0.035	18	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3800	0.000	1	125.3800	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9635	0.104	2	124.9635	0.011	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8640	0.207	3	124.8640	0.043	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	129.5210	1.257	2	129.5210	1.581	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.2120	0.000	1	127.2120	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8180	0.075	2	124.8180	0.006	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0730	0.000	1	125.0730	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7600	0.000	1	124.7600	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]C){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6427	0.105	3	124.6427	0.011	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.4623	2.374	3	126.4623	5.638	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0386	0.682	55	125.0386	0.465	55	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.4375	1.518	4	125.4375	2.305	4	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CNO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1495	0.216	2	125.1495	0.047	2	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8295	0.026	2	124.9965	0.031	11	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0337	0.174	9	124.9965	0.031	11	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	131.0640	0.000	1	131.0640	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCH){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.4133	0.365	3	125.4133	0.133	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0490	0.000	1	125.0490	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1450	0.000	1	125.1450	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5,6]O){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	130.2370	0.000	1	130.2370	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6,6]H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1677	0.146	3	125.1677	0.021	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.5040	0.000	1	124.5040	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9793	0.169	3	124.9793	0.029	3	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1820	0.000	1	125.1820	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHN){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0690	0.000	1	125.0690	0.000	1	125.0769	1.144	252	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7469	0.381	8	124.7346	0.103	11	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|C<4>,1|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.6380	0.000	1	124.7346	0.103	11	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|H<1>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7340	0.010	2	124.7346	0.103	11	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|Br<1>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4350	0.000	1	125.2820	0.620	9	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.5840	0.000	1	125.2820	0.620	9	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.1830	0.000	1	125.2820	0.620	9	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.4350	0.228	2	125.2820	0.620	9	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.8665	0.125	4	125.2820	0.620	9	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,2|N<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]N[5]2){2|C<3>,2|C<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a]N[5a])	125.1370	0.000	1	125.1370	0.000	1	124.9884	0.375	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5020	0.000	1	124.5020	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7850	0.000	1	124.7055	0.105	4	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|Si<4>,1|C<4>,1|H<1>,2|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1310	0.000	1	124.7055	0.105	4	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.4530	0.018	2	124.7055	0.105	4	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0710	0.000	1	125.0710	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N[5a,6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a,6a]N[5a,6])(C[5a]N[5a]H){1|B<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7580	0.000	1	124.7580	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(C[5a]N[5a]H){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.3800	0.000	1	124.3800	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8580	0.000	1	124.8606	0.013	7	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|C<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8296	0.107	5	124.8606	0.013	7	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	125.0180	0.000	1	124.8606	0.013	7	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(C[5a]N[5a]H){1|C<2>,1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7905	0.374	2	124.7905	0.140	2	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a,6a]C[5a])(C[5a]N[5a]H){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	128.6305	0.091	2	128.6305	0.008	2	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(C[5a]N[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8320	0.000	1	124.8320	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(C[5a]N[5a]H){1|H<1>,1|S<4>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.6240	0.000	1	124.6240	0.000	1	125.1360	1.397	21	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8615	0.172	2	124.8615	0.030	2	124.8615	0.030	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]B)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|B<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	128.4460	0.000	1	128.4460	0.000	1	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.5430	0.000	1	124.5430	0.000	1	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.1370	0.000	1	124.5342	0.062	9	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5138	0.195	6	124.5342	0.062	9	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7330	0.000	1	124.5342	0.062	9	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.8550	0.000	1	124.5342	0.062	9	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.3462	0.067	5	124.3462	0.004	5	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5090	0.000	1	124.3557	0.056	3	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C[6a])(H){1|N<2>,5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.2790	0.277	2	124.3557	0.056	3	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,1|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.6700	0.231	2	125.0911	2.650	17	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.6071	0.099	8	125.0911	2.650	17	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7910	0.014	2	125.0911	2.650	17	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	131.3850	0.000	1	125.0911	2.650	17	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8460	0.068	4	125.0911	2.650	17	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6340	0.000	1	124.6340	0.000	1	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,1|S<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.4260	0.000	1	124.4260	0.000	1	124.8474	1.626	38	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NCH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5490	0.000	1	125.5490	0.000	1	125.7217	0.398	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NSS){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1950	0.000	1	125.1950	0.000	1	125.7217	0.398	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.4210	0.000	1	126.4210	0.000	1	125.7217	0.398	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){2|C<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]N[5a])	125.0185	0.144	2	125.0185	0.021	2	125.2390	0.156	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:N[6]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N[6])(N[5a]C[5a,6a]S)(H){2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(N[6]C[6]2){1|S<4>,2|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]N[5a])	125.6800	0.000	1	125.6800	0.000	1	125.2390	0.156	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]O){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1240	0.000	1	125.1240	0.000	1	125.1240	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6])(C[5a]N[5a]H){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.1700	0.000	1	125.1700	0.000	1	124.8476	0.062	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6])(C[5a]N[5a]H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.7670	0.197	4	124.7670	0.039	4	124.8476	0.062	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<2>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.1910	0.000	1	124.1910	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.4735	0.405	2	124.4735	0.164	2	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<2>,1|C<4>,1|H<1>,1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4835	0.004	2	124.5290	0.003	5	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6010	0.000	1	124.5290	0.003	5	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.5060	0.000	1	124.5290	0.003	5	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5710	0.000	1	124.5290	0.003	5	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]H){1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	130.7260	0.000	1	130.7260	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5,6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]C[5,6a])(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9000	0.000	1	124.9000	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]N[6a])(C[5a]N[5a]H){2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9830	0.000	1	124.9830	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|C<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8544	0.126	14	124.8611	0.021	16	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9080	0.308	2	124.8611	0.021	16	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]O[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(H){1|N<2>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]N[6a]O[6a])(C[5a]N[5a]H){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9320	0.000	1	124.9320	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,1|O<2>,1|S<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9550	0.000	1	124.9550	0.000	1	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0020	0.000	1	125.0620	0.038	3	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|N<2>,1|S<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.2800	0.000	1	125.0620	0.038	3	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){1|N<2>,1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9040	0.000	1	125.0620	0.038	3	124.9763	1.161	32	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]N[5a])(N[5a]C[5a,6a]S)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a,6a]2)(C[5a]N[5a]H){1|H<1>,1|S<4>,6|C<3>}	H(C[5a]C[5a]N[5a])	125.9030	0.000	1	125.9030	0.000	1	125.9030	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](C[5a]C[5a]Mn)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.8840	0.000	1	124.8840	0.000	1	125.3237	0.078	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]Ni)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.1380	0.000	1	125.1380	0.000	1	125.3237	0.078	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Co<5>,1|C<3>}	C[5a](C[5a]C[5a]Co)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.5565	0.039	2	125.5565	0.002	2	125.3237	0.078	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]Cu)(CC[5a]C[6a])(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4035	0.204	2	125.4035	0.042	2	125.3237	0.078	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4410	0.000	1	125.4410	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4500	0.000	1	125.4500	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.4130	0.000	1	125.4130	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.4430	0.000	1	125.4430	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|Cl<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|Cl<1>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.6490	0.000	1	125.6490	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	124.9930	0.218	5	124.9930	0.047	5	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){2|C<4>}	H(C[5a]C[5a]N[5a])	125.8215	0.110	2	125.8215	0.012	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CHO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.3800	0.000	1	125.3800	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.0910	0.000	1	125.0910	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.3660	0.000	1	125.6070	0.116	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|C<4>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8480	0.000	1	125.6070	0.116	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCO){2|H<1>}	H(C[5a]C[5a]N[5a])	125.7800	0.000	1	125.7800	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CHO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7180	0.000	1	125.7180	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8510	0.136	2	125.9243	0.025	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(COO){2|H<1>}	H(C[5a]C[5a]N[5a])	126.0710	0.000	1	125.9243	0.025	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(CC[6a]O){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.9030	0.025	2	125.9030	0.001	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.6880	0.000	1	125.6880	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.7800	0.000	1	125.7895	0.000	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.7990	0.000	1	125.7895	0.000	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4820	0.000	1	125.7420	0.135	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCO){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0020	0.000	1	125.7420	0.135	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|Br<1>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	H(C[5a]C[5a]N[5a])	132.6550	0.000	1	132.6550	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]C[5]){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8427	1.274	3	125.8427	1.622	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]O){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8520	0.000	1	125.8520	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(COO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.8170	0.000	1	125.8170	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|S<2>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4810	0.000	1	125.4810	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CCO){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.1570	0.000	1	126.1570	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|C<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.0980	0.000	1	125.9985	0.020	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	H(C[5a]C[5a]N[5a])	125.8990	0.000	1	125.9985	0.020	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	H(C[5a]C[5a]N[5a])	126.1760	0.000	1	126.1760	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<4>}	H(C[5a]C[5a]N[5a])	126.1670	0.000	1	126.1670	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	127.5040	0.000	1	126.8500	0.335	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	126.4020	0.000	1	126.8500	0.335	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	126.6440	0.000	1	126.8500	0.335	3	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|C<4>}	H(C[5a]C[5a]N[5a])	126.0380	0.000	1	126.0380	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4710	0.078	4	126.4548	0.006	5	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(COO){1|C<4>}	H(C[5a]C[5a]N[5a])	126.3900	0.000	1	126.4548	0.006	5	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(CC[6a]O){1|C<3>}	H(C[5a]C[5a]N[5a])	126.5430	0.042	2	126.5430	0.002	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.5535	0.036	2	126.5535	0.001	2	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CNN){1|H<1>}	H(C[5a]C[5a]N[5a])	126.1480	0.000	1	126.1480	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>,1|O<1>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]O)(CNO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.9750	0.000	1	124.9750	0.000	1	125.9914	1.171	55	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]C[5]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.7680	0.000	1	125.7680	0.000	1	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[5]N[5]2){2|C<4>,2|H<1>,2|O<1>}	H(C[5a]C[5a]N[5a])	129.9240	0.000	1	129.9240	0.000	1	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){1|C<4>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	126.3440	0.000	1	126.3440	0.000	1	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(C[5]C[5]2){1|H<1>,2|N<2>,2|N<3>}	H(C[5a]C[5a]N[5a])	130.4570	0.000	1	130.4570	0.000	1	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|C<2>,1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	131.6100	0.000	1	127.9937	9.809	3	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2){2|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.1855	0.023	2	127.9937	9.809	3	128.0677	6.175	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]C[5a]H)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	131.5390	0.000	1	131.5390	0.000	1	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|C<4>,1|N<2>,1|N<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.1105	0.202	2	126.1105	0.041	2	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,1|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	130.0360	0.000	1	130.4025	0.269	2	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(C[5a]N[5a]N){1|N<2>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	130.7690	0.000	1	130.4025	0.269	2	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,1|N<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	131.4697	4.366	3	131.6093	12.784	4	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)2{1|N<2>,2|H<1>,2|N<3>}	H(C[5a]C[5a]N[5a])	132.0280	0.000	1	131.6093	12.784	4	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]S[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.3940	0.000	1	126.3940	0.000	1	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(H){1|H<1>,1|N<2>,1|N<3>}	C[5a](C[5a]N[5a]2)(C[5a]N[5a]H)2{1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.6210	0.000	1	126.6210	0.000	1	129.4561	10.314	11	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,1|P<4>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,1|P<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0020	0.000	1	126.2299	7.463	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1595	0.598	2	126.2299	7.463	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.5153	0.091	3	126.2299	7.463	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|Sn<4>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Sn<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	132.9450	0.000	1	126.2299	7.463	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0270	0.000	1	126.2299	7.463	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.6520	0.191	2	127.7580	11.231	4	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	129.8640	3.989	2	127.7580	11.231	4	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9670	0.033	2	124.9670	0.001	2	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.4400	0.000	1	127.4400	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.8250	3.101	4	126.1649	5.500	7	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Cl<1>,1|N<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.4520	0.000	1	126.1649	5.500	7	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|S<2>,5|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.2010	0.192	2	126.1649	5.500	7	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|C<4>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.3340	0.000	1	125.3273	0.007	3	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.3240	0.119	2	125.3273	0.007	3	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.5090	0.069	2	125.5090	0.005	2	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(H){2|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9880	0.228	2	124.9880	0.052	2	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.3280	0.146	2	125.4634	0.054	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.5340	0.000	1	125.4634	0.054	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){2|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.4910	0.000	1	125.4634	0.054	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.5065	0.319	4	125.4634	0.054	8	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.4530	0.000	1	125.4540	0.007	4	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.4543	0.103	3	125.4540	0.007	4	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.7070	1.318	4	126.7070	1.738	4	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.3590	0.000	1	125.2850	0.005	3	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.2480	0.045	2	125.2850	0.005	3	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(C[6a]C[6a]2){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	130.1130	0.000	1	130.1130	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.6130	0.000	1	125.6130	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[3])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C[3])(C[5a]N[5a]H)(C[6a]C[6a]2){1|H<1>,1|S<4>,3|C<3>,4|C<4>}	H(C[5a]C[5a]N[5a])	125.7340	0.000	1	125.7340	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.6320	0.000	1	125.6320	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|S<4>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	126.1830	0.000	1	126.1830	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(C[6a]C[6a]2){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.7270	0.000	1	125.7270	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Si)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(C[6a]C[6a]2){1|Si<4>,1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]N[5a])	124.9420	0.000	1	124.9420	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.9280	0.280	7	125.9280	0.078	7	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]C[6])(H){2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.0710	0.000	1	126.0710	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	126.4670	0.000	1	126.4670	0.000	1	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[6a]C[6a]2){1|H<1>,2|C<3>,2|F<1>}	H(C[5a]C[5a]N[5a])	127.4643	2.703	6	127.4643	7.309	6	126.1335	3.190	70	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCC){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.7867	0.124	4	125.7867	0.015	4	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NCH){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.9020	0.218	6	125.9020	0.048	6	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	126.2242	0.171	11	126.2242	0.029	11	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(H){2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){1|C<4>,1|N<3>}	H(C[5a]C[5a]N[5a])	125.9400	0.107	2	125.9400	0.012	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(NOO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.5300	0.122	2	126.5300	0.015	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.3460	0.000	1	126.4430	0.019	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	126.5400	0.000	1	126.4430	0.019	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|H<1>,1|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(NOO){2|H<1>}	H(C[5a]C[5a]N[5a])	126.3055	0.153	2	126.3055	0.024	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[5a]N[6])(C[5a]N[5a]H)(NOO){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	126.1780	0.000	1	126.1780	0.000	1	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(NCH){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.5210	0.000	1	126.5210	0.000	1	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NCH){1|C<4>}	H(C[5a]C[5a]N[5a])	126.8430	0.000	1	126.8430	0.000	1	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<4>}	H(C[5a]C[5a]N[5a])	129.5550	0.000	1	129.5550	0.000	1	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(NCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(NCO){1|C<4>}	H(C[5a]C[5a]N[5a])	131.7690	1.942	3	131.7690	3.772	3	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<4>}	H(C[5a]C[5a]N[5a])	129.9650	4.614	3	129.9650	21.286	3	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]N[5a])	127.1480	0.060	3	127.1480	0.004	3	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	H(C[5a]C[5a]N[5a])	127.8313	0.878	3	127.7545	0.538	4	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(NOO){1|H<1>}	H(C[5a]C[5a]N[5a])	127.5240	0.000	1	127.7545	0.538	4	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|H<1>}	H(C[5a]C[5a]N[5a])	127.0160	0.160	3	127.0160	0.026	3	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]N)(N[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(NOO){1|N<2>,1|N<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	128.0570	0.204	2	128.0570	0.041	2	127.0860	3.655	51	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[6a]C[6a]N[6a])(C[5a]N[5a]H){3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.6810	0.000	1	125.6810	0.000	1	125.6810	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|C<4>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.7380	0.000	1	125.7380	0.000	1	125.6800	0.003	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[6a]C[6a]2)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.6703	0.048	6	125.6703	0.002	6	125.6800	0.003	7	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H)	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>,2|N<2>}	H(C[5a]C[5a]N[5a])	127.7950	0.000	1	127.7950	0.000	1	126.3813	1.658	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H)	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[6a]C[5,6a]C[6a])(C[5a]C[5a]C)(C[5a]N[5a]H){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.2760	0.000	1	125.2760	0.000	1	126.3813	1.658	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(H)	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(H){1|N<2>,4|C<3>}	C[5a](C[6a]C[6,6a]N[6a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H){6|C<3>}	H(C[5a]C[5a]N[5a])	126.0730	0.000	1	126.0730	0.000	1	126.3813	1.658	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]N)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(NC[6a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.8300	0.000	1	127.8300	0.000	1	127.8300	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H){2|C<3>}	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>}	H(C[5a]C[5a]N[5a])	126.9440	0.000	1	126.9440	0.000	1	126.9440	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.0290	0.000	1	124.0290	0.000	1	124.0290	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.3540	0.000	1	125.3540	0.000	1	125.3540	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[5a]O){2|C<3>,2|C<4>}	H(C[5a]N[5,5a]C[5a])	126.1110	0.000	1	126.1110	0.000	1	126.0915	0.001	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(CC[6a]O){2|C<3>,2|C<4>}	H(C[5a]N[5,5a]C[5a])	126.0720	0.000	1	126.0720	0.000	1	126.0915	0.001	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]S)(H){2|C<3>,3|H<1>}	C[5a](C[5a]C[5,5a]H)(C[5a]N[5,5a]H)(SC[6a]O){1|C<3>,1|C<4>}	H(C[5a]N[5,5a]C[5a])	126.4255	0.159	2	126.4255	0.025	2	126.4255	0.025	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a]C)(C[6]C[6]2)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]N[5a]C[6])(H){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[5a](C[5a]N[5,5a]H)(N[5a]C[5,5a]C)(C[6]C[6]2){1|C<2>,1|S<2>,2|C<3>,2|H<1>}	H(C[5a]N[5,5a]C[5a])	130.6700	0.000	1	130.6700	0.000	1	130.6700	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H)	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]N[5a])(H){1|H<1>,4|C<3>}	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a]H)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,5a]C[5a])	127.0370	0.000	1	127.0370	0.000	1	127.0370	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|C<4>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.9470	0.000	1	125.0170	0.010	2	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]Br)(C[5a]N[5a,6]H)(COO){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	125.0870	0.000	1	125.0170	0.010	2	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CCH){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.5870	0.000	1	124.5870	0.000	1	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CC[5a]2){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8590	0.000	1	124.8590	0.000	1	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(CHO){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8680	0.000	1	124.8680	0.000	1	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CCO){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	125.9260	0.000	1	125.9260	0.000	1	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a,6]C[6a])(C[5a]N[5a,6]H)(COO){2|C<3>,2|C<4>}	H(C[5a]N[5a,6]C[5a])	125.2225	0.170	2	125.2225	0.029	2	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(COO){1|C<3>,1|C<4>}	H(C[5a]N[5a,6]C[5a])	126.1160	0.000	1	126.1160	0.000	1	125.2039	0.259	9	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2){1|B<4>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(C[5a]N[5a,6]C[5a])	124.7970	0.000	1	124.7030	0.018	2	124.7030	0.018	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5a]C[5a]2){1|B<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]N[5a,6]C[5a])	124.6090	0.000	1	124.7030	0.018	2	124.7030	0.018	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6]C[5a,6]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6]C[5a,6]2){1|B<4>,2|N<3>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.8105	0.241	2	124.8105	0.058	2	124.8105	0.058	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,1|C<2>,1|H<1>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.3555	0.194	2	124.3765	0.090	8	124.3765	0.090	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|F<1>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.5240	0.000	1	124.3765	0.090	8	124.3765	0.090	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	124.4513	0.358	4	124.3765	0.090	8	124.3765	0.090	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[6a]C[6a]2){1|B<4>,2|O<2>,3|C<3>}	H(C[5a]N[5a,6]C[5a])	123.9720	0.000	1	124.3765	0.090	8	124.3765	0.090	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|B<4>,1|C<2>,4|C<3>}	H(C[5a]N[5a,6]C[5a])	124.3970	0.000	1	124.5630	0.055	2	124.5630	0.055	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[6a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H)	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(H){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	C[5a](C[6a]C[6a,6a]C[6a])(C[5a]C[5a,6]H)(C[5a]N[5a,6]H){1|B<4>,5|C<3>}	H(C[5a]N[5a,6]C[5a])	124.7290	0.000	1	124.5630	0.055	2	124.5630	0.055	2	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	B[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a](B[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	C[5a](B[5a]N[5a]O[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){1|H<1>,1|N<2>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.8680	0.000	1	125.8680	0.000	1	125.8680	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(B[5a]N[5a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]C[5a])(H){2|C<3>,2|H<1>,2|N<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(B[5a]N[5a]2){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.4890	0.000	1	125.4890	0.000	1	125.4890	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(COO){4|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.6370	0.000	1	125.6370	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(CCO){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.9550	0.000	1	125.9550	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.8660	0.000	1	125.8660	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]N[5a,6a]H)(CCO){4|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.6900	0.000	1	125.6900	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)(CC[6a]O){2|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.0830	0.000	1	126.0830	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(COO){1|C<3>,1|N<2>}	H(C[5a]N[5a,6a]C[5a])	126.1140	0.000	1	126.1140	0.000	1	125.8908	0.039	6	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]2)(H){1|N<3>,2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a,6a]H)(C[5a]N[5a,6a]H){1|N<2>,1|O<1>,1|O<2>,3|C<3>}	H(C[5a]N[5a,6a]C[5a])	126.0510	0.000	1	126.0510	0.000	1	126.0510	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]C[6a])(H){6|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.4330	0.208	2	125.4330	0.043	2	125.4748	0.017	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6a]-3:	C[5a]-3:	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2)	H(C[5a]N[5a,6a]C[5a])	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]H)(C[6a]C[6a]2){2|H<1>,4|C<3>}	H(C[5a]N[5a,6a]C[5a])	125.5165	0.023	2	125.5165	0.001	2	125.4748	0.017	4	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,2|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4740	0.000	1	125.4740	0.000	1	123.6162	1.818	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Ir<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.8490	0.000	1	123.8490	0.000	1	123.6162	1.818	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	122.3585	0.648	2	122.3585	0.420	2	123.6162	1.818	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a])(C[5a]C[5a]H)(C[5a]N[5a]H){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.0410	0.000	1	124.0410	0.000	1	123.6162	1.818	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5]C[5]N[5])(C[5a]N[5a]H)2{2|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2280	0.000	1	126.2280	0.000	1	126.2280	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8180	0.068	2	124.8180	0.005	2	125.4327	1.397	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCN){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4220	0.000	1	124.4220	0.000	1	125.4327	1.397	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6510	0.000	1	124.6405	0.000	2	125.4327	1.397	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHO){1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6300	0.000	1	124.6405	0.000	2	125.4327	1.397	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.7077	0.966	3	126.7077	0.933	3	125.4327	1.397	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(COO){1|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.4945	0.223	2	125.4945	0.050	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]O){4|C<3>}	H(C[5a]C[5a]N[5a])	125.6320	0.000	1	125.6320	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CNO){1|N<3>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.3845	0.306	2	125.3845	0.094	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.5670	0.000	1	125.5940	0.001	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|S<2>,3|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(COO){1|N<2>,1|S<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.6210	0.000	1	125.5940	0.001	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(COO){1|C<2>,1|C<3>}	H(C[5a]C[5a]N[5a])	125.1240	0.000	1	125.1240	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|N<2>,1|S<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	H(C[5a]C[5a]N[5a])	126.6115	0.083	2	126.6115	0.007	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>}	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]H)(COO){1|Pd<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.6810	0.000	1	124.6810	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CC[6a]O){1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	128.1723	3.282	3	128.1723	10.769	3	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]H)(CHO){1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.0305	0.049	2	126.0305	0.002	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CCH){3|C<3>}	H(C[5a]C[5a]N[5a])	126.2545	0.089	6	126.2545	0.008	6	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]O){3|C<3>}	H(C[5a]C[5a]N[5a])	125.9680	0.000	1	125.9680	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHN){3|C<3>}	H(C[5a]C[5a]N[5a])	131.7880	0.000	2	131.7880	0.000	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,2|N<2>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	H(C[5a]C[5a]N[5a])	126.1337	0.285	3	126.4828	0.387	12	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHO){3|C<3>}	H(C[5a]C[5a]N[5a])	126.5991	0.672	9	126.4828	0.387	12	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.3400	0.000	1	126.2565	0.014	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CNO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.1730	0.000	1	126.2565	0.014	2	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.5170	0.000	1	127.1109	3.079	7	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	131.0520	0.000	1	127.1109	3.079	7	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4414	0.294	5	127.1109	3.079	7	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CCH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(CCH){1|C<3>}	H(C[5a]C[5a]N[5a])	126.4800	0.000	1	126.4800	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CHO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(CHO){1|C<3>}	H(C[5a]C[5a]N[5a])	131.9900	0.000	1	131.9900	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(COO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(COO){1|C<3>}	H(C[5a]C[5a]N[5a])	126.3850	0.000	1	126.3850	0.000	1	126.7386	3.169	49	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,2|C<4>,2|O<1>}	H(C[5a]C[5a]N[5a])	126.8040	0.495	3	126.6946	0.145	5	126.6946	0.145	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,1|O<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	126.5220	0.000	1	126.6946	0.145	5	126.6946	0.145	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]N[5a]H)2(C[5]N[5]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|H<1>,2|C<3>,2|N<3>}	C[5a](C[5a]N[5a]H)2(C[5]N[5]2){1|C<3>,2|C<4>,2|O<1>}	H(C[5a]C[5a]N[5a])	126.5390	0.000	1	126.6946	0.145	5	126.6946	0.145	5	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]2)(H){1|C<4>,1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.6305	0.050	2	125.6305	0.003	2	127.5167	10.674	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(H){1|N<3>,4|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<2>,5|C<3>}	H(C[5a]C[5a]N[5a])	131.2890	0.000	1	131.2890	0.000	1	127.5167	10.674	3	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,2|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	H(C[5a]C[5a]N[5a])	133.4450	0.000	1	131.5320	15.925	3	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]N)(H){1|N<2>,2|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(NOO){1|C<3>}	H(C[5a]C[5a]N[5a])	130.5755	5.134	2	131.5320	15.925	3	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Si)(C[5a]C[5a]N)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(NOO){1|Si<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7430	0.000	1	125.7430	0.000	1	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)2(NCS)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(NCS){1|C<3>}	H(C[5a]C[5a]N[5a])	126.8180	0.000	1	126.8180	0.000	1	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)2(NHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(NHH){1|C<3>}	H(C[5a]C[5a]N[5a])	126.6900	0.000	1	126.6900	0.000	1	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:N-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)2(NOO)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(NOO){1|C<3>}	H(C[5a]C[5a]N[5a])	130.9680	4.951	2	130.9680	24.514	2	129.4729	14.609	8	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]S)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SC[6a]2){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.4160	0.000	1	126.4160	0.000	1	126.4160	0.000	1	125.9748	1.473	9390	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C)(H)	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(CF3)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]N[5,5a,6]C[5,5a])(C[5a]C[5a,6]C)(H){1|Ga<5>,1|N<3>,2|C<3>}	C[5a](C[5a,6]N[5,5a,6]C[6])(C[5a]C[5,5a]H)(CF3){1|Ga<5>,3|C<3>}	H(C[5a]C[5,5a]C[5a])	126.8650	0.000	1	126.8650	0.000	1	126.8650	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH)	H(C[5a]C[5,5a]C[5a])	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|S<4>,2|C<4>}	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5,5a]C[5a])	126.4330	0.000	1	126.4330	0.000	1	126.4330	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(PC[5a]C[6a]S)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(PC[5a]C[6a]S){2|C<3>}	H(C[5a]C[5a,5a]C[5a])	126.4980	0.000	1	126.4980	0.000	1	126.4980	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]N[5a]S)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]H)(N[5a]C[5a,5a]H)(SC[6a]OO){1|C<3>,1|N<3>}	H(C[5a]C[5a,5a]C[5a])	127.0540	0.000	1	127.0540	0.000	1	127.0540	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H)	H(C[5a]C[5a,5a]C[5a])	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]N[5a]C)(H){1|N<3>,3|C<3>}	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H){1|N<2>,1|N<3>,2|C<3>}	H(C[5a]C[5a,5a]C[5a])	125.6375	0.049	2	125.6375	0.002	2	125.6375	0.002	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(CH3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(H){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(CH3){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.6760	0.000	1	125.6760	0.000	1	125.6760	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5]C[5]2Fe)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(H){1|Fe<10>,1|B<4>,1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5]C[5]2Fe){1|B<4>,1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6]C[5a])	125.8790	0.000	1	125.8790	0.000	1	125.8790	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6]C[6]2H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[5,6])(C[5a]C[5a]C[6])(H){1|C<3>,2|H<1>,5|C<4>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(C[6]C[6]2H){1|C<3>,1|N<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	126.0900	0.000	1	126.0900	0.000	1	126.0900	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Si)(H){1|B<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC){1|B<4>,1|C<3>}	H(C[5a]C[5a,6]C[5a])	125.7270	0.000	1	125.7270	0.000	1	125.7270	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<2>,1|O<1>,2|C<4>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a,6]C[5a])	126.2150	0.000	1	126.2150	0.000	1	126.0585	0.049	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,3|H<1>}	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH){2|C<4>}	H(C[5a]C[5a,6]C[5a])	125.9020	0.000	1	125.9020	0.000	1	126.0585	0.049	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){1|C<3>,1|O<1>,2|C<4>}	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3){1|C<4>,3|C<3>}	H(C[5a]C[5a,6]C[5a])	125.2940	0.000	1	125.2940	0.000	1	125.2940	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.0235	0.141	2	125.0235	0.020	2	125.0235	0.020	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H)	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]Si)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(SiC3){1|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.5655	0.018	2	124.5655	0.000	2	124.5655	0.000	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.9860	0.000	1	125.9860	0.000	1	125.8617	0.012	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8130	0.000	1	125.8130	0.000	1	125.8617	0.012	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(H){1|C<2>,1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.7860	0.000	1	125.7860	0.000	1	125.8617	0.012	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(PC[6a]3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]P)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(PC[6a]3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0230	0.143	2	126.0230	0.020	2	126.0230	0.020	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2460	0.000	1	126.2460	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8780	0.000	1	125.8780	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|B<3>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	121.9120	0.000	1	121.9120	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7130	0.000	1	125.7130	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1850	0.000	1	125.2455	0.251	6	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.0576	0.223	5	125.2455	0.251	6	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5430	0.000	1	126.5430	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.7790	0.000	1	125.7790	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5090	0.000	1	125.5090	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5080	0.000	1	126.5080	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5150	0.000	1	126.5150	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0945	0.043	2	126.0945	0.002	2	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]2C){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0470	0.000	1	126.0470	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6280	0.000	1	125.6280	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8360	0.000	1	125.8360	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.1900	0.000	1	125.1900	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2330	0.000	1	125.2330	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.0850	0.000	1	125.0850	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3245	0.054	2	125.3245	0.003	2	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2430	0.000	1	125.2430	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.2910	0.000	1	125.2910	0.000	1	125.4988	0.774	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[3]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[3])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(C[3]C[3]2H){2|C<3>,4|H<1>}	H(C[5a]C[5a,6a]C[5a])	124.6440	0.000	1	124.6440	0.000	1	124.6440	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.7160	0.000	1	125.9795	0.139	2	125.7867	0.181	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]2H){1|C<4>,2|H<1>,2|N<3>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2430	0.000	1	125.9795	0.139	2	125.7867	0.181	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[5]C[5]N[5]C){1|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4010	0.000	1	125.4010	0.000	1	125.7867	0.181	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6,6]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6,6]2H){6|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.1720	0.000	1	126.1720	0.000	1	126.1230	0.005	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(C[6]C[6]2H){1|C<4>,2|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0740	0.000	1	126.0740	0.000	1	126.1230	0.005	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:N-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(NH3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.1593	0.231	3	125.1593	0.053	3	125.1593	0.053	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(PCHO){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2390	0.000	1	126.2390	0.000	1	125.9695	0.145	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|Cl<1>,1|H<1>,2|N<2>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(PO3){1|C<3>,1|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.7000	0.000	1	125.7000	0.000	1	125.9695	0.145	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<2>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.3865	0.039	2	125.3967	0.001	3	125.4076	0.009	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC3){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4170	0.000	1	125.3967	0.001	3	125.4076	0.009	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(SiC[6a]CC){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.4142	0.124	5	125.4142	0.015	5	125.4076	0.009	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]N[5a,6a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|O<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.5200	0.000	1	124.5200	0.000	1	124.5200	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHHN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHHN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.0690	0.100	2	127.0690	0.010	2	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.0910	0.000	1	126.0910	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8940	0.000	1	125.7280	0.028	3	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.6450	0.122	2	125.7280	0.028	3	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6320	0.000	1	125.6320	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6330	0.000	1	125.6330	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.2660	0.000	1	126.2660	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6430	0.000	1	125.6430	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO){2|C<3>,2|N<2>}	H(C[5a]C[5a,6a]C[5a])	125.6600	0.000	1	125.6600	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.8660	0.000	1	125.8660	0.000	1	126.0094	0.289	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[5]C[5]2H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(H){1|C<4>,2|H<1>,4|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(C[5]C[5]2H){1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5790	0.000	1	125.5790	0.000	1	125.5790	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(PCOO){4|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.6050	0.000	1	125.6050	0.000	1	125.6050	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H)	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]H)(SiC3)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(H){1|C<4>,1|H<1>,2|C<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>}	H(C[5a]C[5a,6a]C[5a])	124.8240	0.000	1	124.8240	0.000	1	124.8240	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H)	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.4060	0.000	2	125.4060	0.000	2	125.4060	0.000	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.1760	0.188	2	125.1760	0.035	2	125.2440	0.019	4	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H){1|B<4>,1|N<2>}	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.3120	0.042	2	125.3120	0.002	2	125.2440	0.019	4	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	125.3600	0.000	1	125.3600	0.000	1	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8134	0.871	32	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.4697	0.102	6	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.7940	0.000	1	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.4648	0.152	5	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	125.5057	0.254	239	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	125.5092	0.223	11	125.5389	0.145	294	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(H)	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]C)(H){1|B<4>,3|C<3>}	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,3|C<3>}	H(C[5a]C[5a]2)	126.0270	0.409	4	126.0270	0.167	4	125.5448	0.147	299	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]S)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.2280	0.000	1	126.2280	0.000	1	126.1580	0.010	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[6a])(C[5a]C[5a,6]S)(H){1|C<4>,3|C<3>}	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(SCOO){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.0880	0.000	1	126.0880	0.000	1	126.1580	0.010	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	124.9110	0.000	1	124.9725	0.008	2	125.0703	0.015	4	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.0340	0.000	1	124.9725	0.008	2	125.0703	0.015	4	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1680	0.023	2	125.1680	0.001	2	125.0703	0.015	4	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.1685	0.011	2	122.0847	0.021	3	122.0218	0.020	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	121.9170	0.000	1	122.0847	0.021	3	122.0218	0.020	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]B)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2C){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.0990	0.000	1	122.0990	0.000	1	122.0218	0.020	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:B-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]B)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]B)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(BC[6a]2O){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	121.8890	0.078	2	121.8890	0.006	2	122.0218	0.020	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|N<4>,2|O<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|B<4>}	H(C[5a]C[5a]2)	122.3685	0.235	2	122.3685	0.055	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8410	0.249	4	126.4419	0.299	7	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6350	0.000	1	126.4419	0.299	7	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Mo<6>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|Mo<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0470	0.076	2	126.4419	0.299	7	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9660	0.102	2	125.9660	0.010	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH){2|C<4>}	H(C[5a]C[5a]2)	125.6750	0.000	1	125.6750	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Al<4>,1|C<4>}	H(C[5a]C[5a]2)	125.8077	0.096	6	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5935	0.100	4	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.4725	0.178	10	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	H(C[5a]C[5a]2)	126.0023	0.245	8	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	H(C[5a]C[5a]2)	126.0840	0.690	2	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<4>}	H(C[5a]C[5a]2)	125.8070	0.089	2	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]2)	126.0205	0.101	6	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	H(C[5a]C[5a]2)	125.9327	0.163	15	125.8275	0.076	53	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Co<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Co<6>,1|C<3>}	H(C[5a]C[5a]2)	126.1613	0.103	3	125.9138	0.137	8	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<6>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]2)	126.0387	0.203	3	125.9138	0.137	8	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.3550	0.000	2	125.9138	0.137	8	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9570	0.083	2	125.9570	0.007	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN){2|C<3>}	H(C[5a]C[5a]2)	125.6400	0.000	1	125.6400	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|Ni<4>,1|C<3>}	H(C[5a]C[5a]2)	127.7090	0.000	1	127.7090	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.4890	0.000	1	125.4890	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.4770	0.000	1	125.4770	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.2560	0.321	4	125.2560	0.103	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	126.2312	0.438	4	126.3664	0.235	5	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3){1|Pt<4>,1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.9070	0.000	1	126.3664	0.235	5	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.2410	0.000	1	125.2410	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.1500	0.000	1	125.3222	0.078	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|Co<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.5220	0.270	2	125.3222	0.078	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CC3){1|Fe<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.0950	0.000	1	125.3222	0.078	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ag<3>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Ag<3>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.2380	0.000	1	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Cu<3>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.3640	0.000	1	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Cu<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.0880	0.000	1	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Fe<5>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.0695	0.030	2	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Ni<5>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	127.1100	0.106	2	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.1988	0.156	10	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CF3){1|Pt<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.2465	0.582	2	126.5542	0.254	19	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.6810	0.000	1	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	125.0170	0.000	1	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.9035	0.033	2	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<5>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.1880	0.000	1	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<6>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.1333	0.548	4	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.7484	0.240	5	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Zn<4>,1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	125.8465	0.029	2	125.8538	0.156	16	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<2>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){2|H<1>}	H(C[5a]C[5a]2)	125.9715	0.005	2	125.9715	0.000	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	125.4440	0.000	1	125.4440	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO){2|H<1>}	H(C[5a]C[5a]2)	125.2460	0.000	1	125.2460	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.6960	0.000	1	125.6960	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	126.7880	0.000	1	126.7880	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	125.8050	0.233	3	125.8050	0.054	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO){1|C<4>}	H(C[5a]C[5a]2)	126.6010	0.000	1	126.6010	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|H<1>}	H(C[5a]C[5a]2)	126.4200	0.000	1	124.4480	7.778	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|H<1>}	H(C[5a]C[5a]2)	122.4760	0.000	1	124.4480	7.778	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]2)	126.4013	3.482	9	126.4013	12.121	9	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	H(C[5a]C[5a]2)	126.5970	0.200	4	126.5970	0.040	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH){1|H<1>}	H(C[5a]C[5a]2)	126.2870	0.000	1	126.2870	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	H(C[5a]C[5a]2)	126.7500	0.570	2	126.7500	0.325	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO){1|H<1>}	H(C[5a]C[5a]2)	126.4833	0.446	3	126.4833	0.199	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH){1|H<1>}	H(C[5a]C[5a]2)	126.1200	0.000	1	126.1200	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	H(C[5a]C[5a]2)	126.0855	0.969	4	126.0855	0.938	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO){1|H<1>}	H(C[5a]C[5a]2)	126.7230	0.000	1	126.7230	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.4720	0.000	1	126.4720	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CF3){1|O<2>}	H(C[5a]C[5a]2)	127.9615	0.114	2	127.9615	0.013	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]O)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	126.9120	0.000	1	126.9120	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	122.3400	0.000	1	122.3400	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	123.1680	0.000	1	123.1680	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H){1|C<3>}	H(C[5a]C[5a]2)	123.5100	0.478	3	123.5100	0.228	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	123.2313	0.188	3	123.2313	0.035	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3){1|C<3>}	H(C[5a]C[5a]2)	123.0310	0.000	1	123.0310	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	122.9525	0.130	4	122.8312	0.088	6	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.5885	0.460	2	122.8312	0.088	6	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|H<1>}	H(C[5a]C[5a]2)	123.4185	0.063	2	123.1530	0.108	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|H<1>}	H(C[5a]C[5a]2)	122.8875	0.199	2	123.1530	0.108	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO){1|H<1>}	H(C[5a]C[5a]2)	123.5520	0.198	2	123.5520	0.039	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH){1|H<1>}	H(C[5a]C[5a]2)	123.3340	0.045	2	123.3340	0.002	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	H(C[5a]C[5a]2)	123.3655	0.238	16	123.3580	0.051	18	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	H(C[5a]C[5a]2)	123.2980	0.079	2	123.3580	0.051	18	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3){1|H<1>}	H(C[5a]C[5a]2)	123.6460	0.000	1	123.6460	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH){1|H<1>}	H(C[5a]C[5a]2)	123.6035	0.093	2	123.6035	0.009	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(C[5a]C[5a]2)	122.9415	0.302	2	122.9415	0.091	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN){1|H<1>}	H(C[5a]C[5a]2)	123.5710	0.000	1	123.5710	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH){1|H<1>}	H(C[5a]C[5a]2)	123.3220	0.000	1	123.3220	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH){1|H<1>}	H(C[5a]C[5a]2)	123.7320	0.000	1	123.7320	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN){1|H<1>}	H(C[5a]C[5a]2)	123.9230	0.000	1	123.9230	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH){1|H<1>}	H(C[5a]C[5a]2)	123.7390	0.000	1	123.7390	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|N<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH){1|H<1>}	H(C[5a]C[5a]2)	123.7040	0.000	1	123.7040	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.9728	0.181	4	122.9728	0.033	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	122.6880	0.000	1	122.8413	0.018	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.8150	0.000	1	122.8413	0.018	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.9310	0.115	2	122.8413	0.018	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.1358	1.196	4	122.1358	1.431	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	H(C[5a]C[5a]2)	122.9090	0.000	1	123.0760	0.053	7	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.1038	0.238	6	123.0760	0.053	7	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.7880	0.116	4	122.7880	0.013	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	123.0950	0.351	2	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	122.8860	0.000	1	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.9570	0.000	1	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	123.1050	0.000	1	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,2|H<1>}	H(C[5a]C[5a]2)	123.0800	0.223	5	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|C<4>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|Ru<7>,1|C<4>,1|C<5>,1|H<1>}	H(C[5a]C[5a]2)	122.8675	0.995	4	123.0006	0.264	14	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(H){1|Cl<1>}	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO){1|H<1>}	H(C[5a]C[5a]2)	123.5985	0.463	2	123.5985	0.215	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(H){1|Co<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	H(C[5a]C[5a]2)	126.5383	0.096	6	126.5383	0.009	6	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]C)(H){1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH){1|O<2>,2|C<3>}	H(C[5a]C[5a]2)	126.0230	0.007	2	126.0230	0.000	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|B<4>,1|C<3>,1|S<2>}	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|N<4>,2|O<2>}	H(C[5a]C[5a]2)	122.8320	0.068	2	122.8320	0.005	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	122.0640	0.037	2	121.8510	0.137	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	121.4250	0.000	1	121.8510	0.137	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	123.1440	0.000	1	123.3000	0.178	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,1|S<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	123.3520	0.501	3	123.3000	0.178	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.4957	0.318	6	122.4957	0.101	6	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.2468	0.988	4	122.2468	0.977	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|S<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	122.4420	0.000	1	122.4420	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(H){1|Si<4>,1|N<2>,1|S<2>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	123.1170	0.028	2	123.1170	0.001	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){2|C<3>}	H(C[5a]C[5a]2)	125.5850	0.040	2	125.5850	0.002	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.5460	0.000	1	125.5460	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>,1|N<3>}	H(C[5a]C[5a]2)	125.2210	0.000	1	125.2697	0.021	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){2|C<3>}	H(C[5a]C[5a]2)	125.2940	0.197	2	125.2697	0.021	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|O<2>}	H(C[5a]C[5a]2)	125.5070	0.000	1	125.6357	0.027	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|S<4>}	H(C[5a]C[5a]2)	125.5790	0.000	1	125.6357	0.027	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.8210	0.000	1	125.6357	0.027	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH){1|C<3>}	H(C[5a]C[5a]2)	126.2920	0.000	1	126.2920	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){3|C<3>}	H(C[5a]C[5a]2)	125.8160	0.000	1	125.8160	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	122.9113	0.035	3	122.9113	0.001	3	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	123.1757	0.205	6	123.1757	0.042	6	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|C<3>,1|N<2>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	122.6612	0.107	4	122.6612	0.011	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	123.2450	0.998	2	123.2450	0.997	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(H){1|H<1>,1|N<2>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6755	0.091	2	125.6755	0.008	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]Cl)(C[5a]C[5a]C)(H){1|C<3>,1|N<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|Cl<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	126.4830	0.000	1	126.4830	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]S[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,1|S<2>}	H(C[5a]C[5a]2)	123.1845	0.180	2	123.1845	0.033	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]C)(H){1|C<3>,2|O<2>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|B<3>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	122.5375	0.083	2	122.5375	0.007	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.5210	0.019	3	123.5868	0.012	5	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	123.6855	0.114	2	123.5868	0.012	5	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	124.3558	0.789	4	124.3558	0.622	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS){1|Br<1>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	124.1485	0.221	2	124.1485	0.049	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,2|C<3>}	H(C[5a]C[5a]2)	123.0535	0.062	2	123.0535	0.004	2	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	121.6860	0.000	1	121.6860	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]C)(H){1|Si<4>}	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3){1|Si<4>}	H(C[5a]C[5a]2)	122.4910	0.260	4	122.4910	0.068	4	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]Sn)(C[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|Sn<4>}	H(C[5a]C[5a]2)	122.5770	0.000	1	122.5770	0.000	1	124.7024	2.864	342	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[4]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H)	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(C[4]C[4]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]Br)(H){1|Br<1>,1|H<1>,2|C<4>}	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(C[4]C[4]2H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.7820	0.000	1	123.7820	0.000	1	123.7820	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(C[5]C[5]2H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	125.2145	0.029	2	125.2145	0.001	2	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(C[5]C[5]2H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.2814	0.429	5	126.2814	0.184	5	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]O[5]2H){1|Br<1>,2|C<4>}	H(C[5a]C[5a]2)	124.3005	0.098	2	124.3005	0.010	2	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(C[5]C[5]2H){1|C<3>,1|C<4>,1|O<2>,1|S<2>,3|H<1>}	H(C[5a]C[5a]2)	123.7545	0.012	2	123.7545	0.000	2	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[5]C[5]2C){1|C<4>,1|N<3>,5|H<1>}	H(C[5a]C[5a]2)	123.2170	0.000	1	123.2170	0.000	1	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	H(C[5a]C[5a]2)	124.1490	0.000	1	123.8220	0.214	2	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]S)(C[5]C[5]2C){1|O<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.4950	0.000	1	123.8220	0.214	2	124.9148	1.477	14	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H){1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.1060	0.000	1	123.2480	0.017	3	123.2480	0.017	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(C[6]C[6]2H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	123.3190	0.058	2	123.2480	0.017	3	123.2480	0.017	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Ge-4:	C[5a]-3:	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(GeC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Ge)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(GeC[5a]HH){1|C<3>,1|H<1>,1|S<2>}	H(C[5a]C[5a]2)	122.5585	1.800	2	122.5585	3.239	2	122.5585	3.239	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PC[6a]2Mo)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PC[6a]2Mo){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.3590	0.000	1	125.3590	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PC[6a]2S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(PC[6a]2S){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9030	0.000	1	125.9030	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O){1|C<2>,1|C<3>,1|S<2>}	H(C[5a]C[5a]2)	123.3025	0.022	2	123.0935	0.077	4	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O){1|C<3>,1|C<4>,1|S<2>}	H(C[5a]C[5a]2)	122.8845	0.234	2	123.0935	0.077	4	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(PC[6a]2Pd)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(PC[6a]2Pd){1|H<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	123.6170	0.000	1	123.6170	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Ir)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Ir){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.9760	0.000	1	122.9760	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Pd)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Pd){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.5330	0.000	1	123.5330	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Ru)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]P)(H){1|S<2>,2|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2Ru){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	123.1750	0.000	1	123.1750	0.000	1	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]P)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]P)(H){3|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(PC[6a]2O){1|S<2>,2|C<3>}	H(C[5a]C[5a]2)	122.9945	0.282	2	122.9945	0.080	2	123.5772	1.003	12	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.2890	0.000	1	126.2890	0.000	1	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	H(C[5a]C[5a]2)	127.0290	0.000	1	127.0290	0.000	1	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(H){2|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(SC[6a]OO){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.5840	0.000	1	126.5840	0.000	1	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(SC[6a]OO){1|C<4>}	H(C[5a]C[5a]2)	127.2370	2.623	2	127.2370	6.882	2	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(SC[6a]OO){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.8180	0.000	1	126.8180	0.000	1	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(SN[6]OO){1|H<1>,1|N<2>,1|O<2>}	H(C[5a]C[5a]2)	123.7385	0.056	2	123.7385	0.003	2	126.0839	3.182	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Se-4:	C[5a]-3:	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Se)(C[5a]S[5a]H)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(SeC[6a]OO){1|H<1>}	H(C[5a]C[5a]2)	124.1120	0.000	1	124.1120	0.000	1	124.1120	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H){1|B<4>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH){1|C<4>}	H(C[5a]C[5a]2)	126.9080	0.219	3	126.9080	0.048	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	126.1350	0.000	1	126.1350	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){2|C<4>}	H(C[5a]C[5a]2)	125.6750	0.000	1	125.6750	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.4111	0.366	7	125.4111	0.134	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.9205	0.176	4	126.9205	0.031	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8910	0.000	1	125.6563	0.041	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.5390	0.000	2	125.6563	0.041	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1640	0.000	1	126.1640	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.6480	0.042	2	126.6480	0.002	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.4301	0.236	15	125.4371	0.053	16	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	125.5420	0.000	1	125.4371	0.053	16	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9980	0.000	1	125.9980	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){2|C<3>}	H(C[5a]C[5a]2)	125.6940	0.000	1	125.6940	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){2|C<3>}	H(C[5a]C[5a]2)	125.8920	0.000	1	125.8920	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){1|C<4>,1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	124.9540	0.000	1	124.9540	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3){2|H<1>}	H(C[5a]C[5a]2)	125.9990	0.000	1	125.9990	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3910	0.000	1	126.0150	0.177	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	H(C[5a]C[5a]2)	125.5450	0.000	1	126.0150	0.177	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	H(C[5a]C[5a]2)	125.7750	0.000	1	126.0150	0.177	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3490	0.000	1	126.0150	0.177	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN){2|H<1>}	H(C[5a]C[5a]2)	126.1210	0.000	1	126.1210	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	H(C[5a]C[5a]2)	125.8834	0.109	5	125.8834	0.012	5	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN){2|H<1>}	H(C[5a]C[5a]2)	125.7040	0.000	1	125.7040	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7640	0.000	1	125.8180	0.067	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8360	0.315	3	125.8180	0.067	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	125.6487	0.144	4	125.8330	0.274	11	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	125.9383	0.641	7	125.8330	0.274	11	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	H(C[5a]C[5a]2)	126.0405	0.507	2	126.0405	0.257	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	H(C[5a]C[5a]2)	126.3355	0.019	2	126.3355	0.000	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6956	0.704	8	126.0663	0.404	23	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2639	0.517	15	126.0663	0.404	23	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]2C){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9130	0.000	1	125.9130	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2708	0.252	6	125.9078	0.617	49	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8491	0.874	38	125.9078	0.617	49	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	H(C[5a]C[5a]2)	125.9184	0.148	5	125.9078	0.617	49	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH){2|H<1>}	H(C[5a]C[5a]2)	125.7240	0.000	1	125.7240	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	H(C[5a]C[5a]2)	126.0020	0.460	2	126.0020	0.211	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3005	0.241	2	126.4726	0.268	18	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2C){2|H<1>}	H(C[5a]C[5a]2)	126.4941	0.544	16	126.4726	0.268	18	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H){2|H<1>}	H(C[5a]C[5a]2)	125.8890	0.505	4	125.8890	0.255	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9929	0.688	47	125.9618	0.153	464	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9583	0.352	390	125.9618	0.153	464	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.8955	0.181	19	125.9618	0.153	464	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	H(C[5a]C[5a]2)	126.1072	0.200	8	125.9618	0.153	464	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2575	0.108	2	126.1374	0.023	5	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){2|H<1>}	H(C[5a]C[5a]2)	126.0573	0.125	3	126.1374	0.023	5	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.7365	0.626	4	125.7365	0.392	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5620	0.000	1	126.1626	0.046	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9920	0.119	2	126.1626	0.046	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	H(C[5a]C[5a]2)	126.1480	0.120	4	126.1626	0.046	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS){2|H<1>}	H(C[5a]C[5a]2)	126.0565	0.152	2	126.0565	0.023	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9150	0.232	10	125.9150	0.054	10	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0410	0.189	10	126.0813	0.135	40	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.9917	0.186	25	126.0813	0.135	40	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	126.6100	0.790	5	126.0813	0.135	40	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0210	0.242	2	126.0210	0.058	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0278	0.198	13	126.0555	0.039	15	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){2|H<1>}	H(C[5a]C[5a]2)	126.2350	0.000	2	126.0555	0.039	15	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2490	0.229	2	126.2490	0.052	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0715	0.433	10	126.0715	0.188	10	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8885	0.040	2	125.8885	0.002	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH){2|H<1>}	H(C[5a]C[5a]2)	126.0410	0.301	2	126.0410	0.091	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH){2|H<1>}	H(C[5a]C[5a]2)	125.5690	0.000	1	125.5690	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoC){2|H<1>}	H(C[5a]C[5a]2)	125.9900	0.280	4	125.9900	0.078	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]CoH){2|H<1>}	H(C[5a]C[5a]2)	126.1490	0.047	2	126.1490	0.002	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]FeH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]FeH){2|H<1>}	H(C[5a]C[5a]2)	126.3165	0.493	2	126.3165	0.243	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH){2|H<1>}	H(C[5a]C[5a]2)	125.8425	0.232	4	125.8425	0.054	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]RuH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]RuH){2|H<1>}	H(C[5a]C[5a]2)	125.3590	0.144	2	125.3590	0.021	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	H(C[5a]C[5a]2)	125.3270	0.208	2	125.3270	0.043	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	125.5130	0.000	1	125.5130	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[6]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|H<1>,1|V<6>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]V)(CC[6]CC){2|H<1>}	H(C[5a]C[5a]2)	126.5810	0.185	2	126.5810	0.034	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.4210	0.000	1	126.4210	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.2275	0.146	4	127.2275	0.021	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.0970	0.000	1	127.0970	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<3>}	H(C[5a]C[5a]2)	125.8530	0.000	1	125.6837	0.112	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC3){1|C<4>,1|P<4>}	H(C[5a]C[5a]2)	125.5990	0.424	2	125.6837	0.112	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|B<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.2394	0.310	17	127.2394	0.096	17	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|C<4>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	127.3110	0.096	2	127.3110	0.009	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>}	H(C[5a]C[5a]2)	126.8417	0.361	7	126.8417	0.130	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO){1|C<3>}	H(C[5a]C[5a]2)	126.5850	0.000	1	126.5850	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	127.0660	0.000	1	127.0660	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.3110	0.000	1	126.4054	0.728	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	126.2545	0.826	6	126.4054	0.728	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|S<4>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH){1|C<3>}	H(C[5a]C[5a]2)	126.5720	0.000	1	126.5720	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|N<3>}	H(C[5a]C[5a]2)	127.5915	0.476	2	127.5915	0.226	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]2)(C[5a]N[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.9015	0.088	2	127.9015	0.008	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|H<1>}	H(C[5a]C[5a]2)	127.0660	0.000	1	127.0660	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.6540	0.000	1	127.6540	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.5320	0.068	4	127.5320	0.005	4	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	125.8517	0.136	3	125.8517	0.019	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	127.7310	0.000	1	127.7310	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	126.4374	0.921	5	126.4000	0.600	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	H(C[5a]C[5a]2)	126.0070	0.000	1	126.4000	0.600	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|H<1>,1|O<1>}	H(C[5a]C[5a]2)	126.6060	0.000	1	126.4000	0.600	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|O<2>}	H(C[5a]C[5a]2)	127.3640	0.000	1	127.3640	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3){1|C<4>}	H(C[5a]C[5a]2)	125.1460	0.000	1	126.0665	1.695	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CC3){1|C<4>}	H(C[5a]C[5a]2)	126.9870	0.000	1	126.0665	1.695	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH){1|C<4>}	H(C[5a]C[5a]2)	126.5676	0.577	7	126.5676	0.333	7	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CF3){1|C<4>}	H(C[5a]C[5a]2)	128.6913	0.773	3	128.6913	0.597	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|W<8>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<3>,1|W<8>}	H(C[5a]C[5a]2)	128.1960	0.000	1	127.0665	0.253	34	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.2477	0.148	6	127.0665	0.253	34	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.9844	0.503	27	127.0665	0.253	34	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3){1|C<4>}	H(C[5a]C[5a]2)	126.1055	0.076	4	126.3941	0.069	13	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CC3){1|C<4>}	H(C[5a]C[5a]2)	126.5223	0.205	9	126.3941	0.069	13	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CClHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CClHH){1|C<4>}	H(C[5a]C[5a]2)	126.9810	0.000	1	126.9810	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.3170	0.692	32	126.5783	0.497	132	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.1870	0.085	2	126.5783	0.497	132	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.6511	0.695	98	126.5783	0.497	132	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CC3){1|C<4>}	H(C[5a]C[5a]2)	126.9769	0.524	8	126.9769	0.275	8	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO){1|C<4>}	H(C[5a]C[5a]2)	127.4200	0.000	1	127.4200	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	126.9486	0.588	5	126.8271	1.107	19	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.7335	1.224	13	126.8271	1.107	19	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.4360	0.000	1	126.8271	1.107	19	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH){1|C<4>}	H(C[5a]C[5a]2)	127.6190	0.000	1	127.6190	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CC3){1|C<4>}	H(C[5a]C[5a]2)	126.6210	0.047	2	126.6210	0.002	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<3>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.0200	0.968	6	126.0520	0.618	9	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.1160	0.346	3	126.0520	0.618	9	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.1570	0.602	2	126.1570	0.363	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]U)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|B<4>,1|U<8>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]U)(CH3){1|B<4>,1|C<3>}	H(C[5a]C[5a]2)	128.4210	0.000	1	128.4210	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|W<6>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.1330	0.352	2	127.1330	0.124	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH){1|C<4>}	H(C[5a]C[5a]2)	127.3490	0.000	1	127.3490	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CF3){1|C<4>}	H(C[5a]C[5a]2)	127.7440	0.000	1	127.7440	0.000	1	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.1166	0.158	5	127.1166	0.025	5	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.5041	0.182	7	126.6197	0.135	8	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.4290	0.000	1	126.6197	0.135	8	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.0260	0.205	3	127.0260	0.042	3	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|N<3>}	H(C[5a]C[5a]2)	127.5220	0.075	2	127.5220	0.006	2	126.2083	0.438	1080	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[3]-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(C[3]C[3]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|H<1>,2|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(C[3]C[3]2H){1|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.0520	0.000	1	127.0520	0.000	1	127.0520	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[4]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[4]C[4]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[4]C[4]2H){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.5570	0.000	1	126.5570	0.000	1	126.5570	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(C[5]C[5]2H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.0510	0.000	1	127.0510	0.000	1	126.6745	0.284	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[5]C[5]2C){1|C<4>,1|H<1>,1|P<4>,3|C<3>}	H(C[5a]C[5a]2)	126.2980	0.000	1	126.2980	0.000	1	126.6745	0.284	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]C[6]2H){1|W<7>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.4410	0.000	1	126.4410	0.000	1	126.6490	0.405	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|N<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(C[6]N[6]2H){2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.1430	0.000	1	126.1430	0.000	1	126.6490	0.405	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(C[6]C[6]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(C[6]C[6]2H){2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	127.3630	0.000	1	127.3630	0.000	1	126.6490	0.405	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(PPWW)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(PPWW){2|H<1>}	H(C[5a]C[5a]2)	125.7330	0.382	2	125.7330	0.146	2	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.1515	0.130	4	126.1515	0.017	4	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(PO3){2|H<1>}	H(C[5a]C[5a]2)	125.8280	0.000	1	125.8280	0.000	1	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Cu)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Cu){2|H<1>}	H(C[5a]C[5a]2)	126.0690	0.000	1	126.0690	0.000	1	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Ni)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Ni){2|H<1>}	H(C[5a]C[5a]2)	126.0847	0.110	3	126.0847	0.012	3	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pd)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pd){2|H<1>}	H(C[5a]C[5a]2)	126.2515	0.009	2	126.2515	0.000	2	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pt)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|H<1>,1|P<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(PC[6a]2Pt){2|H<1>}	H(C[5a]C[5a]2)	126.0650	0.000	1	126.0650	0.000	1	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Ru)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Ru){1|H<1>}	H(C[5a]C[5a]2)	127.3325	0.032	2	127.3325	0.001	2	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Se)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]P)(H){1|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(PC[6a]2Se){1|H<1>}	H(C[5a]C[5a]2)	127.4035	0.057	2	127.4035	0.003	2	126.3479	0.350	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]S)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(SC[6a]OO){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8160	0.000	1	126.8160	0.000	1	126.8160	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){1|Cr<6>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	129.2370	0.000	1	126.6880	12.995	2	126.6880	12.995	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H)	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5,5a]C)(C[5a]N[5,5a]O)(H){2|C<3>}	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	124.1390	0.000	1	126.6880	12.995	2	126.6880	12.995	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.1830	0.000	1	125.2166	0.002	5	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.1855	0.012	2	125.2166	0.002	5	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]C)(H){1|B<4>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.2645	0.030	2	125.2166	0.002	5	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H)	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,5a]H)(C[5a]N[5a,5a]C)(H){1|B<4>,1|N<2>}	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.5620	0.000	1	125.5620	0.000	1	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]H)(H){1|C<3>,1|N<2>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.3990	0.000	1	125.3990	0.000	1	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H)	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(H){2|C<3>}	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	123.4290	0.000	1	123.4290	0.000	1	125.0591	0.451	8	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6,6]C)2(H)	C[5a](N[5a,6,6]N[5a,6,6]B[3x6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6,6]C)2(H){2|B<3>}	C[5a](N[5a,6,6]N[5a,6,6]B[3x6])(C[5a]C[5a]H)(CH3){1|B<3>,1|C<4>,2|N<3>}	H(C[5a]C[5a]2)	125.9895	0.053	2	125.9895	0.003	2	125.9895	0.003	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]C)2(H)	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6,6a]C)2(H){2|B<4>}	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CC3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.0575	0.012	2	126.0575	0.000	2	126.8315	0.630	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]C)2(H)	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6,6a]C)2(H){2|B<4>}	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CF3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	127.8000	0.027	2	127.8000	0.001	2	126.8315	0.630	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6,6a]C)2(H)	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6,6a]C)2(H){2|B<4>}	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.6370	0.013	2	126.6370	0.000	2	126.8315	0.630	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(C[5a]C[5a]2)	125.8885	0.311	6	125.8885	0.097	6	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.7207	0.214	6	125.7207	0.046	6	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.6218	0.174	6	125.6218	0.030	6	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|F<1>,1|N<3>,1|O<2>}	H(C[5a]C[5a]2)	125.5288	0.105	6	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|C<2>}	H(C[5a]C[5a]2)	125.6695	0.146	2	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.4891	0.418	224	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(C[5a]C[5a]2)	125.4479	0.164	19	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|F<1>,1|N<3>,2|C<4>}	H(C[5a]C[5a]2)	125.5780	0.027	2	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,3|C<4>}	H(C[5a]C[5a]2)	125.3400	0.054	4	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]2)	125.2965	0.078	2	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	125.5175	0.258	2	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|O<2>,3|C<3>}	H(C[5a]C[5a]2)	125.3010	0.000	1	125.4848	0.153	262	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.6557	0.195	6	125.6557	0.038	6	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.1820	0.252	4	126.1820	0.064	4	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.8950	0.000	1	125.8950	0.000	1	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.0820	0.085	2	126.0820	0.007	2	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.3370	0.000	1	126.3370	0.000	1	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.0590	0.000	1	126.0870	0.006	3	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	H(C[5a]C[5a]2)	126.1010	0.102	2	126.0870	0.006	3	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	125.9905	0.375	30	125.9905	0.141	30	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.7040	0.195	3	125.7728	0.044	4	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){2|C<4>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.9790	0.000	1	125.7728	0.044	4	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<2>,1|C<4>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.3525	0.400	2	126.3353	0.041	10	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Ag<3>,1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.4620	0.100	2	126.3353	0.041	10	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Cu<4>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.2515	0.278	2	126.3353	0.041	10	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Pd<4>,1|C<4>,1|H<1>,1|N<3>}	H(C[5a]C[5a]2)	126.2320	0.232	2	126.3353	0.041	10	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H)	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(H){1|Ge<4>,1|C<4>}	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Pd<4>,1|C<4>,1|H<1>,1|N<3>,1|S<2>}	H(C[5a]C[5a]2)	126.3785	0.021	2	126.3353	0.041	10	125.5950	0.186	341	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:N-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(NC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]N)(H){1|B<4>,1|C<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>}	H(C[5a]C[5a]2)	126.7210	0.000	1	126.7210	0.000	1	126.7210	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]S)(H){1|B<4>,1|C<3>}	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(SC[6a]OO){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(C[5a]C[5a]2)	126.7260	0.000	1	126.7260	0.000	1	126.7260	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	124.9330	0.000	1	124.9330	0.000	1	124.8577	0.092	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.1250	0.000	1	125.1250	0.000	1	124.8577	0.092	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.2300	0.000	1	125.2300	0.000	1	124.8577	0.092	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H)	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H){2|C<3>}	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	124.6170	0.000	1	124.6170	0.000	1	124.8577	0.092	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H)	C[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C)(C[5a]N[5a,6a]O)(H){2|C<3>}	C[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(C[5a]C[5a]2)	124.6205	0.271	2	124.6205	0.073	2	124.8577	0.092	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|N<4>,2|O<2>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|B<4>,2|C<3>}	H(C[5a]C[5a]2)	126.7290	0.000	1	126.7290	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(H){1|H<1>,3|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.7965	0.169	2	125.7965	0.029	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ag)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ag<3>,1|C<3>}	C[5a](N[5a]C[5a]Ag)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.3020	0.000	1	127.3020	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Al<4>,1|C<3>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8157	0.030	6	125.8157	0.001	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(C[5a]C[5a]2)	125.6763	0.362	6	125.7504	0.113	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.9725	0.084	2	125.7504	0.113	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.5460	0.373	2	125.5460	0.139	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<3>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.3840	0.000	1	127.2230	0.052	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.0620	0.000	1	127.2230	0.052	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9280	0.229	8	125.9280	0.053	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.0115	0.062	2	125.0115	0.004	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.0920	0.103	2	127.0920	0.011	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	127.1060	0.034	2	127.1060	0.001	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.8593	0.062	4	126.0706	0.155	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<5>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1920	0.000	1	126.0706	0.155	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Ni<6>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.2515	0.549	4	126.0706	0.155	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.1810	0.205	10	126.1810	0.042	10	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.7710	0.285	5	125.7710	0.081	5	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<3>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	126.4360	0.538	3	126.4360	0.290	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(C[5a]C[5a]2)	125.9469	0.142	15	125.9469	0.020	15	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(H){4|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO){4|C<3>}	H(C[5a]C[5a]2)	125.5750	0.000	1	125.5750	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.0625	0.080	2	126.0625	0.006	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3930	0.000	1	126.3930	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4390	0.221	6	126.4390	0.049	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3499	0.115	14	126.3818	0.016	18	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4933	0.108	4	126.3818	0.016	18	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5553	0.304	4	126.3975	0.951	42	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	126.7174	0.158	7	126.3975	0.951	42	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<5>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.2871	1.154	29	126.3975	0.951	42	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<6>,1|C<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5630	0.245	2	126.3975	0.951	42	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CN[6]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Al<4>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CN[6]HH){2|H<1>}	H(C[5a]C[5a]2)	126.7700	0.000	1	126.7700	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<4>}	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.8755	0.035	2	125.8755	0.001	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.5130	0.000	1	125.5130	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.7175	0.179	2	125.7175	0.032	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.1980	0.000	1	126.1980	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.8893	0.164	12	125.8893	0.027	12	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3880	0.000	1	126.3880	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.5660	0.000	1	125.6585	0.017	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){2|H<1>,2|N<2>}	H(C[5a]C[5a]2)	125.7510	0.000	1	125.6585	0.017	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	125.9350	0.000	1	125.9350	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.0310	0.000	1	126.0310	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	126.1070	0.000	1	126.1070	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CF3){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4740	0.000	1	126.4740	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(C[5a]C[5a]2)	125.7205	1.242	2	125.7425	0.217	13	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	125.7337	0.362	9	125.7425	0.217	13	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	125.7550	0.000	1	125.7425	0.217	13	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|C<3>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8530	0.000	1	125.7425	0.217	13	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]2)	122.8555	0.508	2	122.8555	0.258	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1601	0.207	7	126.0077	0.084	11	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<6>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.7410	0.210	4	126.0077	0.084	11	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<3>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2265	0.025	2	126.2470	0.002	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<3>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[6a]3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2880	0.000	1	126.2470	0.002	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<4>,1|C<4>}	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4560	0.263	2	126.4560	0.069	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3795	0.037	2	126.2717	0.036	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<6>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0560	0.000	1	126.2717	0.036	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<4>,1|C<4>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5907	0.220	4	126.5907	0.049	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cr<5>,1|C<3>}	C[5a](N[5a]C[5a]Cr)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2108	0.066	6	126.2108	0.004	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<2>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3395	0.148	4	126.3273	0.014	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3030	0.014	2	126.3273	0.014	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2121	0.277	9	126.2121	0.077	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<3>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4173	0.103	6	126.3630	0.049	20	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3397	0.257	14	126.3630	0.049	20	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|H<1>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5]CC){2|H<1>}	H(C[5a]C[5a]2)	126.0435	0.099	4	126.0435	0.010	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4449	0.222	7	126.4449	0.049	7	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3698	0.150	5	126.3698	0.022	5	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7013	0.119	6	126.8239	0.027	14	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9227	0.141	7	126.8239	0.027	14	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8680	0.000	1	126.8239	0.027	14	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<4>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5020	0.297	2	126.5478	0.022	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<5>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5270	0.035	2	126.5478	0.022	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<4>}	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6145	0.074	2	126.5478	0.022	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ge<2>,1|C<4>}	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6515	0.250	2	126.6515	0.062	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ir<5>,1|C<4>}	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4675	0.514	2	126.4675	0.264	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Li<3>,1|C<4>}	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]H)(CC[6a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7575	0.129	2	126.7575	0.017	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.8480	0.068	3	126.8480	0.005	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<8>,1|C<4>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0785	0.117	2	126.0785	0.014	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<11>,1|C<4>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3687	0.069	3	126.0151	0.342	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<4>,1|C<4>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8383	0.657	6	126.0151	0.342	9	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<3>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6790	0.211	4	126.6790	0.044	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mo<5>,1|C<4>}	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5205	0.372	8	126.5205	0.139	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9065	0.933	2	125.9065	0.870	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5260	0.822	26	126.5260	0.676	26	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6320	0.007	2	126.6320	0.000	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3632	0.121	6	126.3632	0.015	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5540	0.143	3	126.5540	0.020	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<4>}	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4832	0.182	67	126.4832	0.033	67	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1967	0.114	4	126.1967	0.013	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]2C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.9870	0.110	2	125.9870	0.012	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1863	0.390	25	126.1863	0.152	25	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<3>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.6088	0.451	4	125.6088	0.204	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4165	0.275	2	126.4165	0.076	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pd<4>,1|C<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4580	0.171	5	126.4580	0.029	5	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Pt<4>,1|C<4>}	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4995	0.367	4	126.4995	0.135	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Re<6>,1|C<4>}	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0310	0.000	1	126.0310	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<5>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2470	0.000	1	126.3010	0.034	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<6>,1|C<3>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3280	0.253	2	126.3010	0.034	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<4>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7227	0.225	6	126.7227	0.051	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Rh<4>,1|C<4>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4929	0.112	7	126.4929	0.012	7	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN){2|H<1>}	H(C[5a]C[5a]2)	127.2150	0.000	1	127.2150	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ru<9>,1|H<1>}	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	126.7750	0.000	1	126.7750	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sb)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sb<5>,1|C<4>}	C[5a](N[5a]C[5a]Sb)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5460	0.550	2	126.5460	0.303	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sc)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sc<5>,1|C<4>}	C[5a](N[5a]C[5a]Sc)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.5043	0.102	3	126.5043	0.010	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<3>,1|H<1>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.1230	0.000	1	126.0300	0.008	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){1|Pd<3>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	125.9390	0.000	1	126.0300	0.008	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Si<4>,1|H<1>}	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){1|Pd<4>,2|H<1>,2|N<3>}	H(C[5a]C[5a]2)	126.0280	0.000	1	126.0300	0.008	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CC[6]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sm<15>,1|C<4>}	C[5a](N[5a]C[5a]Sm)(C[5a]C[5a]H)(CC[6]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4815	0.131	2	126.4815	0.017	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|H<1>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(C[5a]C[5a]2)	126.5220	0.315	2	126.5220	0.099	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Sn<4>,1|C<4>}	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6110	0.276	2	126.6110	0.076	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ti<5>,1|C<4>}	C[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.3585	0.141	2	126.3585	0.020	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC3){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1530	0.009	4	126.1530	0.000	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3448	0.338	8	126.3448	0.114	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]CC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[6a]CC){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4205	0.127	2	126.4205	0.016	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6049	0.259	17	126.6049	0.067	17	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<4>}	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.4125	0.034	4	126.4125	0.001	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]N[5a]C)(H){1|N<2>,2|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(C[5a]C[5a]2)	126.6950	0.035	2	126.6950	0.001	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(C[5a]C[5a]2)	126.5757	0.953	3	126.5757	0.909	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){3|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CF3){1|N<2>,2|C<3>}	H(C[5a]C[5a]2)	122.8290	0.000	1	122.8290	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Fe<5>,2|C<3>}	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]2)	127.0560	0.000	1	127.0560	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H)	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(CHHP)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(H){1|Ir<6>,1|C<3>,1|N<2>}	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(CHHP){1|C<3>}	H(C[5a]C[5a]2)	128.8910	0.000	1	128.8910	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHHN)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(H){1|Co<6>}	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHHN){1|H<1>}	H(C[5a]C[5a]2)	128.1300	0.033	2	128.1300	0.001	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	126.7280	0.000	1	126.7280	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Ru<9>,1|C<3>}	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	125.6240	0.000	1	125.6240	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H)	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(H){1|Zn<5>,1|C<3>}	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|O<1>}	H(C[5a]C[5a]2)	128.8890	0.000	1	128.8890	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.4140	0.000	1	126.9630	0.603	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(C[5a]C[5a]2)	127.5120	0.000	1	126.9630	0.603	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.5173	0.473	11	126.6206	0.124	24	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	126.9130	0.081	2	126.6206	0.124	24	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<4>,2|N<2>}	H(C[5a]C[5a]2)	126.6708	0.171	11	126.6206	0.124	24	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<2>}	H(C[5a]C[5a]2)	126.7660	0.000	1	126.5885	0.047	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>}	H(C[5a]C[5a]2)	126.6690	0.000	1	126.5885	0.047	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>}	H(C[5a]C[5a]2)	126.3965	0.070	4	126.5885	0.047	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|P<2>}	H(C[5a]C[5a]2)	126.8180	0.000	1	126.5885	0.047	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|C<3>}	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,2|N<2>}	H(C[5a]C[5a]2)	126.8690	0.000	1	126.5885	0.047	8	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Co<4>}	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	123.8480	0.000	1	123.8480	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Cr)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cr<6>}	C[5a](N[5a]N[5a]Cr)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.6300	0.160	2	126.6300	0.026	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Cu<5>}	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.8950	0.000	1	126.8950	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Mo)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Mo<6>}	C[5a](N[5a]N[5a]Mo)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	127.2495	0.138	2	127.2495	0.019	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ni<6>}	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.9530	0.000	1	126.9530	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,2|N<3>}	H(C[5a]C[5a]2)	123.6645	1.463	2	126.1279	1.718	11	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,2|N<2>}	H(C[5a]C[5a]2)	126.6735	0.170	8	126.1279	1.718	11	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|P<4>}	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|O<1>,2|N<2>}	H(C[5a]C[5a]2)	126.6900	0.000	1	126.1279	1.718	11	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pd<4>}	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH){1|C<4>}	H(C[5a]C[5a]2)	126.8960	0.000	1	126.8960	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.8923	0.429	4	126.8923	0.184	4	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Pt<4>}	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CN[5]HH){1|C<4>}	H(C[5a]C[5a]2)	128.2450	0.000	1	128.2450	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CF3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ru<9>}	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CF3){1|C<4>}	H(C[5a]C[5a]2)	128.3670	0.257	2	128.3670	0.066	2	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Ru<6>}	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.6860	0.000	1	126.6860	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Si<4>}	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.5970	0.233	25	126.5970	0.054	25	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Zn<4>}	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<4>}	H(C[5a]C[5a]2)	126.3760	0.000	1	126.3760	0.000	1	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Si<5>}	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|Si<5>,1|C<4>,2|N<3>}	H(C[5a]C[5a]2)	126.8290	0.000	2	126.6773	0.015	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)2(H)	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C)2(H){1|Si<5>}	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Si<5>,1|C<4>,3|N<3>}	H(C[5a]C[5a]2)	126.6015	0.043	4	126.6773	0.015	6	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	H(C[5a]C[5a]2)	127.0837	0.070	3	127.0837	0.005	3	126.3615	0.378	652	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<4>,1|P<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.7110	0.520	2	126.7658	0.072	5	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<5>,1|P<4>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.8023	0.065	3	126.7658	0.072	5	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PNiCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<3>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PNiCC){2|H<1>}	H(C[5a]C[5a]2)	126.4897	0.058	3	126.4897	0.003	3	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PRhCC)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Al<3>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(PRhCC){2|H<1>}	H(C[5a]C[5a]2)	126.4680	0.000	1	126.4680	0.000	1	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ga<3>,1|P<4>}	C[5a](N[5a]C[5a]Ga)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.7005	0.070	2	126.7005	0.005	2	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(POOS)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Pd<4>,1|P<4>}	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(POOS){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.9325	1.445	2	126.9325	2.087	2	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(PCCN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Rh<4>,1|P<4>}	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(PCCN){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.8197	0.373	4	126.8197	0.139	4	126.7242	0.198	17	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H)	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(H){2|C<4>}	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]N[5a])	125.6380	0.000	1	125.6380	0.000	1	125.8520	1.995	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6670	0.697	2	124.6670	0.486	2	125.8520	1.995	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){1|C<2>,1|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0060	0.000	1	125.0060	0.000	1	125.8520	1.995	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.7030	0.000	1	127.7030	0.000	1	125.8520	1.995	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]S)(H){2|C<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.4310	0.000	1	127.4310	0.000	1	125.8520	1.995	6	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]B)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|B<3>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.5090	0.000	1	127.5090	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7160	0.153	2	126.5573	10.183	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	130.2400	0.000	1	126.5573	10.183	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5035	0.185	4	124.7013	0.114	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0970	0.003	2	124.7013	0.114	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0380	0.000	1	125.0380	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|O<2>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.8470	0.000	1	124.6723	0.057	22	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|S<2>,2|N<2>}	H(C[5a]C[5a]N[5a])	124.4660	0.000	1	124.6723	0.057	22	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6464	0.274	15	124.6723	0.057	22	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7564	0.092	5	124.6723	0.057	22	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9703	0.366	3	124.9703	0.134	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9900	0.000	1	124.9900	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5660	0.000	1	124.5660	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.2845	0.134	2	124.2845	0.018	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4630	0.000	1	124.7463	0.062	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.8880	0.061	2	124.7463	0.062	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4905	0.088	2	124.4905	0.008	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.6143	3.755	3	127.6143	14.104	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5139	0.112	7	124.5139	0.012	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4245	0.182	2	124.4245	0.033	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CC){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.3193	0.144	7	124.3193	0.021	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7330	0.000	1	124.6762	0.143	8	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7312	0.477	5	124.6762	0.143	8	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.5105	0.132	2	124.6762	0.143	8	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7970	0.000	1	124.8055	0.000	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.8140	0.000	1	124.8055	0.000	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6882	0.310	5	124.7521	0.083	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.9120	0.208	2	124.7521	0.083	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8400	0.016	2	124.8400	0.000	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6392	0.368	5	124.6182	0.111	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.5130	0.000	1	124.6182	0.111	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1450	0.000	1	125.1450	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6600	0.000	1	124.6600	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CDyCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CDyCO){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6825	0.262	6	124.6825	0.068	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	H(C[5a]C[5a]N[5a])	124.9350	0.000	1	127.1778	7.711	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7800	0.000	1	127.1778	7.711	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	128.3380	2.732	4	127.1778	7.711	6	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.8320	0.000	1	124.8320	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.5500	0.000	1	124.5500	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3059	1.100	8	125.3059	1.210	8	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.2020	0.000	1	128.2020	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.5890	0.225	2	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9890	0.000	1	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.1458	2.023	5	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4890	0.730	2	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|F<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	131.4840	0.000	1	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8650	0.000	1	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8497	0.245	7	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.4960	0.000	1	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.4307	1.724	190	125.4310	2.993	210	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1310	0.000	1	125.1310	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8570	0.000	1	124.8570	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|Br<1>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4620	0.000	1	124.4620	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5250	0.000	1	124.6602	0.067	20	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6673	0.264	19	124.6602	0.067	20	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9250	0.000	1	124.9250	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9640	0.326	5	124.9640	0.106	5	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8790	0.024	2	124.8790	0.001	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9230	0.000	1	124.9230	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0900	0.000	1	125.0900	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){1|C<3>,1|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|N<2>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.5090	0.000	1	124.7540	0.028	5	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8152	0.110	4	124.7540	0.028	5	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.4970	0.000	1	124.7011	0.143	15	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4810	0.000	1	124.7011	0.143	15	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8107	0.169	13	124.7011	0.143	15	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1350	0.000	1	125.1350	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H){1|H<1>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.0460	0.000	1	126.6225	4.971	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	128.1990	0.000	1	126.6225	4.971	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6774	0.319	12	124.6774	0.102	12	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.5683	1.149	14	124.5683	1.319	14	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8470	0.000	1	124.8470	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.1775	0.209	2	125.1775	0.044	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,1|N<3>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1600	0.000	1	124.5365	0.284	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9130	0.000	1	124.5365	0.284	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7630	0.000	1	126.9318	16.939	4	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.6547	4.719	3	126.9318	16.939	4	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7890	0.000	1	124.7890	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){1|H<1>,1|S<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8530	0.079	2	124.6790	0.058	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6094	0.254	5	124.6790	0.058	7	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9167	0.051	3	124.9167	0.003	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.9365	0.134	4	124.9365	0.018	4	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7510	0.063	3	124.7510	0.004	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8015	0.077	2	124.8015	0.006	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.5470	0.000	1	125.5470	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]P)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,1|P<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.9250	0.000	1	123.9250	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8630	0.000	1	124.8630	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7440	0.000	1	124.8593	0.030	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9170	0.198	2	124.8593	0.030	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|S<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.0890	0.000	1	129.0890	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|Br<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2910	0.000	1	124.2910	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2030	0.000	1	125.2030	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8730	0.000	1	124.8730	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CC){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.1280	0.000	1	125.1280	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.8680	0.000	1	124.8680	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN){1|C<4>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.2670	0.000	1	125.2670	0.000	1	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|N<3>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5200	0.344	2	124.5200	0.118	2	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.4317	2.760	3	126.4317	7.619	3	125.1787	2.184	453	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[3]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[3]C[3]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[3])(N[5a]C[5a,6a]C[5])(H){1|C<3>,1|N<2>,1|O<2>,2|H<1>,3|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[3]C[3]2H){1|C<4>,1|N<3>,2|N<2>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.7990	0.000	1	124.7990	0.000	1	124.7990	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[4]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[4]C[4]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[4]C[4]2H){1|Br<1>,1|H<1>,2|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.4110	0.000	1	124.4110	0.000	1	124.8057	0.122	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[4]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[4]C[4]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[4]C[4]2H){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.0030	0.098	2	125.0030	0.010	2	124.8057	0.122	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.5250	0.000	1	124.5250	0.000	1	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6500	0.000	1	124.6782	0.031	6	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.3740	0.000	1	124.6782	0.031	6	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.8440	0.000	2	124.6782	0.031	6	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.6785	0.071	2	124.6782	0.031	6	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<3>,3|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){1|O<2>,2|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.3395	0.128	2	124.5956	0.063	5	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8230	0.000	1	124.5956	0.063	5	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8170	0.000	1	124.5956	0.063	5	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2C){2|H<1>,2|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6590	0.000	1	124.5956	0.063	5	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,1|N<3>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.9525	0.320	4	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.8230	0.218	2	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){3|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.9167	0.195	3	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){4|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9960	0.000	1	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){1|C<4>,4|C<3>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.9580	0.000	1	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){2|C<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.6350	0.000	1	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){2|C<4>,3|C<3>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.1570	0.000	1	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[5]C[5]2H){4|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.8715	0.463	2	124.8463	0.090	15	124.7506	0.077	27	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5840	0.000	1	124.7113	0.308	3	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){2|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7750	0.769	2	124.7113	0.308	3	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2C){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.7280	0.000	1	124.7280	0.000	1	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.9810	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6290	0.000	2	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.7330	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.9270	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.4760	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.6940	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|N<3>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.2130	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|N<4>,2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	131.1180	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){2|C<3>,2|C<4>,6|H<1>}	H(C[5a]C[5a]N[5a])	124.7135	0.271	2	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){3|C<3>,3|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.5550	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.7540	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.6700	0.000	1	125.2004	2.941	14	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|O<2>,1|S<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0740	0.000	1	124.7105	0.264	2	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2H){1|O<2>,1|S<4>,2|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.3470	0.000	1	124.7105	0.264	2	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2O)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(C[6]C[6]2O){1|O<2>,1|S<4>,2|H<1>,3|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.4530	0.393	2	124.4530	0.155	2	124.9998	1.949	22	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:P-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(PC[5]CW)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(PC[5]CW){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.7600	0.000	1	124.7600	0.000	1	124.7600	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SC[6a]OO){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.3595	0.151	2	125.3595	0.023	2	125.3595	0.023	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]2H){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	124.2390	0.000	1	124.2390	0.000	1	124.2455	0.000	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(SiC[6a]3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2520	0.000	1	124.2520	0.000	1	124.2455	0.000	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCFF)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCFF){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.9070	0.063	4	125.9070	0.004	4	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){2|C<4>}	H(C[5a]C[5a]N[5a])	125.4610	0.000	1	125.4610	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<4>}	H(C[5a]C[5a]N[5a])	125.3730	0.000	1	125.3730	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0320	0.000	1	125.0320	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<3>,1|I<1>}	C[5a](C[5a]C[5a]I)(C[5a]N[5a]H)(CF3){1|C<3>,1|C<4>}	H(C[5a]C[5a]N[5a])	125.6480	0.000	1	125.6480	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){1|C<4>,1|S<4>}	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH){2|C<4>}	H(C[5a]C[5a]N[5a])	125.1910	0.000	1	125.1910	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	129.9630	0.000	1	129.9630	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH){2|H<1>}	H(C[5a]C[5a]N[5a])	125.3600	0.000	1	125.3600	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4480	0.240	17	125.4480	0.057	17	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.4327	0.087	4	125.4442	0.006	5	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|H<1>}	H(C[5a]C[5a]N[5a])	125.4900	0.000	1	125.4442	0.006	5	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){2|C<3>}	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.1710	0.375	2	125.1710	0.140	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|H<1>,1|S<4>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.4330	0.000	1	125.4330	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.7290	0.000	2	125.7290	0.000	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.0345	0.091	2	125.0345	0.008	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0950	0.000	1	126.0950	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|O<2>}	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.6175	2.268	2	126.6175	5.142	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|O<2>}	H(C[5a]C[5a]N[5a])	126.7410	0.000	1	126.7410	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]O)(H){1|C<4>,1|P<4>}	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH){1|C<4>,1|O<2>}	H(C[5a]C[5a]N[5a])	125.6170	0.000	1	125.6170	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]2H){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	126.2710	0.000	1	126.2710	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.7170	0.000	1	125.7170	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CF3){1|C<3>,1|S<4>}	H(C[5a]C[5a]N[5a])	125.9745	0.186	2	125.9745	0.035	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3040	0.000	1	126.6957	0.613	3	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|C<4>}	H(C[5a]C[5a]N[5a])	126.3915	0.820	2	126.6957	0.613	3	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3){1|C<4>}	H(C[5a]C[5a]N[5a])	125.9310	0.000	1	125.9310	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC3){1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.4597	0.185	4	125.4597	0.034	4	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|C<4>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CF3){1|H<1>}	H(C[5a]C[5a]N[5a])	131.9200	1.163	6	131.9200	1.352	6	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|N<3>}	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H){1|H<1>}	H(C[5a]C[5a]N[5a])	125.9300	0.164	2	125.9300	0.027	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(CC[5a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(CC[5a]HH){1|H<1>}	H(C[5a]C[5a]N[5a])	131.9220	0.024	2	131.9220	0.001	2	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]N[5a]S)(H){1|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH){1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.8250	0.000	1	126.8250	0.000	1	126.4754	4.677	68	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[5]C[5]2C)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(C[5]C[5]2C){1|O<1>,2|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.4025	0.134	2	125.4025	0.018	2	125.5910	0.116	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H){2|C<4>,2|H<1>}	C[5a](C[5a]N[5a]H)2(C[5]C[5]2H){1|O<2>,3|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.9680	0.000	1	125.9680	0.000	1	125.5910	0.116	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(SC[6a]OO){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	126.0980	0.000	1	126.0980	0.000	1	128.8050	14.656	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(SNOO){1|H<1>,1|S<4>}	H(C[5a]C[5a]N[5a])	131.5120	0.000	1	131.5120	0.000	1	128.8050	14.656	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH){1|H<1>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.0230	0.000	1	126.0230	0.000	1	126.0803	0.040	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]C[5a]N)(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3){1|N<3>,1|O<1>}	H(C[5a]C[5a]N[5a])	126.1090	0.274	2	126.1090	0.075	2	126.0803	0.040	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.4560	0.000	1	125.4560	0.000	1	125.6865	0.106	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6]C)(N[5a]C[5a,6]H)(H){2|C<3>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.9170	0.000	1	125.9170	0.000	1	125.6865	0.106	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]C)(H){2|C<3>}	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	126.2350	0.585	2	126.2350	0.343	2	125.5597	1.540	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	C[5a]-3:N[5a]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]H)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a,6a]C)(N[5a]B[5a,6a]H)(H){2|C<3>}	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.2090	0.000	1	124.2090	0.000	1	125.5597	1.540	3	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(H){1|O<1>,3|C<3>}	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3){2|C<3>}	H(C[5a]N[5,5a]C[5a])	125.9810	0.000	1	125.9810	0.000	1	125.9810	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-4:	C[5a]-3:	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H)	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO)	H(C[5a]N[5,5a]C[5a])	C[5a](N[5,5a]C[5,5a]C[5,6a])(C[5a]C[5a]S)(H){1|C<4>,3|C<3>}	C[5a](C[5a]C[5,5a]C[6a])(C[5a]N[5,5a]H)(SC[6a]OO){1|C<4>,3|C<3>}	H(C[5a]N[5,5a]C[5a])	126.7830	0.000	1	126.7830	0.000	1	126.7830	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a,5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]H)(CC3)	H(C[5a]N[5a,5a]C[5a])	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]C)(H){1|C<2>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a,5a]C)(C[5a]N[5a,5a]H)(CC3){1|C<3>,1|N<3>}	H(C[5a]N[5a,5a]C[5a])	125.9820	0.000	1	125.9820	0.000	1	125.9820	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CH3)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CH3){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	124.6560	0.000	1	124.6560	0.000	1	124.6560	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[5]-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5]C[5]2Fe)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(H){1|Fe<10>,1|C<3>,1|H<1>,1|N<3>,2|C<4>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(C[5]C[5]2Fe){1|B<4>,1|C<3>,2|C<4>,2|H<1>}	H(C[5a]N[5a,6]C[5a])	124.5680	0.000	1	124.5680	0.000	1	124.5680	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Si)(H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]H)(SiSiCC){1|B<4>,1|C<3>}	H(C[5a]N[5a,6]C[5a])	123.8480	0.000	1	123.8480	0.000	1	123.8480	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H)	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH)	H(C[5a]N[5a,6]C[5a])	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(H){2|C<3>,2|H<1>}	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH){2|C<3>}	H(C[5a]N[5a,6]C[5a])	126.4610	0.000	1	126.4610	0.000	1	126.4610	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.6760	0.000	1	124.6607	0.005	3	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7220	0.000	1	124.6607	0.005	3	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.5840	0.000	1	124.6607	0.005	3	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3180	0.000	1	124.3180	0.000	1	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(H){1|C<4>,1|N<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7455	0.162	2	124.7455	0.026	2	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.9905	0.292	2	124.9905	0.085	2	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6])(C[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7220	0.000	1	124.7220	0.000	1	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.6390	0.000	1	124.6390	0.000	1	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){2|C<3>,2|N<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.5740	0.000	1	124.4585	0.027	2	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.3430	0.000	1	124.4585	0.027	2	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|N<2>,3|C<3>}	H(C[5a]C[5a]N[5a])	126.2690	0.000	1	127.4158	12.596	5	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(H){4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.7025	4.031	4	127.4158	12.596	5	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6a]Si)(C[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|Si<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.1060	0.000	1	124.1060	0.000	1	125.4019	4.667	18	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.6420	0.000	1	125.6420	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|N<2>,3|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<3>}	H(C[5a]C[5a]N[5a])	125.3470	0.051	2	125.2873	0.012	3	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){4|C<3>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<3>}	H(C[5a]C[5a]N[5a])	125.1680	0.000	1	125.2873	0.012	3	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN){2|C<3>}	H(C[5a]C[5a]N[5a])	125.5610	0.000	1	125.5610	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Co<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.9793	0.060	3	123.9793	0.004	3	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]CC){1|Fe<6>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.8387	0.127	3	123.8387	0.016	3	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CF3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]C)(H){1|C<4>,1|H<1>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CF3){1|Ni<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	124.7387	0.101	4	124.7387	0.010	4	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(H){1|C<3>,1|C<4>}	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|Zn<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	123.9435	0.088	2	123.9435	0.008	2	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3){3|C<3>}	H(C[5a]C[5a]N[5a])	125.8440	0.000	1	125.8440	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){3|C<3>}	H(C[5a]C[5a]N[5a])	126.1310	0.000	1	126.1310	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP){3|C<3>}	H(C[5a]C[5a]N[5a])	128.6170	0.000	1	128.6170	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	H(C[5a]C[5a]N[5a])	126.0250	0.000	1	126.0250	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CF3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)2(CF3){1|C<3>}	H(C[5a]C[5a]N[5a])	134.3340	0.000	1	134.3340	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<2>}	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	H(C[5a]C[5a]N[5a])	132.5280	0.000	1	132.5865	0.007	2	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(H){1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	H(C[5a]C[5a]N[5a])	132.6450	0.000	1	132.5865	0.007	2	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[5a]-3:	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]C)(H)	C[5a](C[5a]N[5a]H)2(CH3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]C)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(CH3){1|Ru<6>}	H(C[5a]C[5a]N[5a])	124.1720	0.000	1	124.1720	0.000	1	125.9063	8.720	25	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C[6]-4:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[6])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(C[6]C[6]2H){7|C<3>}	H(C[5a]C[5a]N[5a])	126.1430	0.000	1	126.1430	0.000	1	126.1430	0.000	1	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:4:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:Si-4:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]Si)(H){2|C<3>,2|N<3>}	C[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(SiC3){1|C<3>,1|N<3>}	H(C[5a]C[5a]N[5a])	124.7035	0.001	2	124.7035	0.000	2	124.7035	0.000	2	125.7797	1.389	3577	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:5:	3:	C[5a,6a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:P-5:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H)	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(PC[6a]2RuN)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(H){1|Ru<10>,1|H<1>,2|C<3>}	C[5a](N[5a]C[5a,6a]Ru)(C[5a]C[5a,6a]H)(PC[6a]2RuN){2|C<3>}	H(C[5a]C[5a,6a]C[5a])	127.1533	0.113	3	127.1533	0.013	3	127.1533	0.013	3	127.1533	0.013	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:3:6:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5a]-3:S-6:	C[5a]-3:	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(H)	C[5a](C[5a]N[5a]H)2(SF5)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(H){1|H<1>}	C[5a](C[5a]N[5a]H)2(SF5){1|H<1>}	H(C[5a]C[5a]N[5a])	126.6780	0.222	3	126.6780	0.049	3	126.6780	0.049	3	126.6780	0.049	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]H)(O[5a]C[5a,6a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.6775	0.081	2	126.6775	0.007	2	126.6727	0.003	3	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]O)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]O[5]O)(O[5a]C[5a,6a]){1|N<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6630	0.000	1	126.6630	0.000	1	126.6727	0.003	3	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(H)	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]N[5]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a,6a]H)(C[5]C[5]N[5]H)(S[5a]C[5a,6a]){1|O<2>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	123.4360	0.000	1	123.4360	0.000	1	123.4360	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a,6a]H)(C[6]C[6,6a]2H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C[6])(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a,6a]H)(C[6]C[6,6a]2H)(O[5a]C[5a,6a]){6|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.6300	0.000	1	126.6300	0.000	1	126.6300	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[3]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[3]C[3]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[3]C[3]2H)(O[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.2850	0.000	1	126.2850	0.000	1	126.2850	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[3]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[3]C[3]2O)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[3])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[3]C[3]2O)(S[5a]C[5a]){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	125.5940	0.000	1	125.5940	0.000	1	125.5940	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[4]C[4]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[4]C[4]2H)(O[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	H(C[5a]C[5a]2)	126.6680	0.098	2	126.6713	0.004	6	126.6713	0.004	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[4]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[4]C[4]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[4]C[4]2H)(O[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.6730	0.064	4	126.6713	0.004	6	126.6713	0.004	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2C)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2C)(O[5a]C[5a]){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.1270	0.000	1	126.2995	0.060	2	126.6457	0.201	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2C)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2C)(O[5a]C[5a]){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.4720	0.000	1	126.2995	0.060	2	126.6457	0.201	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	H(C[5a]C[5a]2)	126.7520	0.000	1	126.8187	0.195	4	126.6457	0.201	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.6240	0.000	1	126.8187	0.195	4	126.6457	0.201	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(O[5a]C[5a]){1|N<3>,3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.9495	0.712	2	126.8187	0.195	4	126.6457	0.201	6	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<2>,1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	127.4660	0.000	1	126.2807	5.560	4	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<2>,1|C<3>,1|C<4>,1|N<3>,4|H<1>}	H(C[5a]C[5a]2)	128.9670	0.000	1	126.2807	5.560	4	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	124.8770	0.000	1	126.2807	5.560	4	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5]C[5]2H)(S[5a]C[5a]){1|N<3>,3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	123.8130	0.000	1	126.2807	5.560	4	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<4>,2|O<2>}	H(C[5a]C[5a]2)	123.0110	0.000	1	123.3015	0.169	2	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[5]N[5]2H)(S[5a]C[5a]){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.5920	0.000	1	123.3015	0.169	2	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2C)(S[5a]C[5a]){1|Br<1>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	123.4685	0.091	2	123.4685	0.008	2	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[5]O[5]2H)(S[5a]C[5a]){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	124.0320	0.000	1	124.0320	0.000	1	124.7439	4.278	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]O[5a]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a]){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.6540	0.166	4	126.6540	0.028	4	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C[6])(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a]){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	126.7000	0.000	1	126.7000	0.000	1	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(O[5a]N[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.5100	0.052	2	127.5168	0.006	4	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(O[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(O[5a]N[5a]){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	127.5235	0.118	2	127.5168	0.006	4	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|Br<1>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|Br<1>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.4480	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.8310	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|C<2>,1|H<1>,1|N<3>,3|C<3>}	H(C[5a]C[5a]2)	126.5150	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|H<1>,1|N<3>,2|C<2>,2|C<3>}	H(C[5a]C[5a]2)	126.3760	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|H<1>,1|N<3>,4|C<3>}	H(C[5a]C[5a]2)	126.4260	0.035	2	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	127.2310	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|N<3>,1|W<7>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.6990	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|W<7>,3|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.4140	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	H(C[5a]C[5a]2)	126.8955	0.025	2	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(O[5a]C[5a]){1|C<4>,2|C<3>,5|H<1>}	H(C[5a]C[5a]2)	126.5680	0.000	1	126.6437	0.072	12	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(O[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4970	0.000	1	126.4970	0.000	1	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a]){1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	127.1030	0.000	1	126.6995	0.077	4	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(O[5a]C[5a]){2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.5650	0.085	3	126.6995	0.077	4	126.7847	0.148	26	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H)	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]Br)(H){1|C<3>,1|H<1>,2|O<2>}	C[5a](C[5a]C[5a]H)(C[6]O[6]2H)(S[5a]C[5a]){1|Br<1>,1|C<3>,2|C<4>}	H(C[5a]C[5a]2)	124.0500	0.000	1	124.0500	0.000	1	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){1|C<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.8590	0.000	1	124.0050	0.544	6	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.8205	0.783	4	124.0050	0.544	6	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2H)(S[5a]C[5a]){1|C<4>,2|C<3>,5|H<1>}	H(C[5a]C[5a]2)	123.8890	0.000	1	124.0050	0.544	6	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[6]C[6]2O)(S[5a]C[5a]){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.6210	0.000	1	123.6210	0.000	1	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[5a]C[5a]H)(C[6]N[6]2H)(S[5a]C[5a]){2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	123.7530	0.000	1	123.7530	0.000	1	123.9393	0.362	9	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:P-4:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](C[5a]C[5a]H)(PC[5a]ClRu)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](C[5a]C[5a]H)(PC[5a]ClRu)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.6690	0.180	2	126.6690	0.032	2	126.6690	0.032	2	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:P[3]-4:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(P[3]C[3]2W)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]P[3])(C[5a]C[5a]H)(H){1|H<1>,1|W<6>,2|C<3>}	C[5a](C[5a]C[5a]H)(P[3]C[3]2W)(S[5a]C[5a]){2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	123.4515	0.285	2	123.4515	0.081	2	123.4515	0.081	2	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-4:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[5]C[5]2C)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,2|C<3>}	C[5a](C[5a]N[5a]H)(C[5]C[5]2C)(N[5a]N[5a]){1|N<2>,1|N<3>,1|O<1>,2|C<4>}	H(C[5a]C[5a]N[5a])	127.7190	0.000	1	127.7190	0.000	1	127.7190	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|O<2>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a]){3|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	127.3708	0.062	4	127.3708	0.004	4	127.3708	0.004	4	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[3]-4:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H)	C[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[3])(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[3]C[3]2H)(N[5a]N[5a]){1|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	127.4820	0.000	1	127.4820	0.000	1	127.4820	0.000	1	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|O<2>,2|C<3>,2|C<4>}	C[5a](C[5a]N[5a]H)(C[6]C[6]2O)(N[5a]N[5a]){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]N[5a])	127.6685	0.021	2	127.6685	0.000	2	127.6685	0.000	2	126.0891	2.104	75	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[6a]S[5a])(C[5]C[5]2Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(H){1|Fe<10>,2|C<4>,3|C<3>}	C[5a](C[5a]C[6a]S[5a])(C[5]C[5]2Fe)(C[5a]C[5a]H){1|H<1>,2|C<4>,4|C<3>}	H(C[5a]C[5a]2)	122.5125	0.235	2	122.5125	0.055	2	122.5125	0.055	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[5a]S[5a]B[5])(C[6]C[6]N[6]H)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|B<3>,1|C<3>,1|H<1>,1|N<3>}	C[5a](C[5a]S[5a]B[5])(C[6]C[6]N[6]H)(C[5a]C[5a]H){2|H<1>,2|O<2>,3|C<3>}	H(C[5a]C[5a]2)	123.6945	0.037	2	123.6945	0.001	2	123.6945	0.001	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Li2)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(H){2|Li<5>,1|N<4>,2|C<3>}	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]Li2)(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8155	0.063	2	126.8155	0.004	2	126.8155	0.004	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6]-3:C[3x6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[3x6]C[6,6]3)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6]C[3x6])(C[5a]C[5a,6]H)(H){1|B<4>,1|C<3>,3|C<4>}	C[5a](N[5a,6]C[5a,6]B[6])(C[3x6]C[6,6]3)(C[5a]C[5a]H){1|C<3>,1|N<3>,2|F<1>,3|C<4>,7|H<1>}	H(C[5a]C[5a]2)	125.8230	0.051	4	125.8230	0.003	4	125.8230	0.003	4	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a,6a]C[5])(C[5a]C[5a,6a]H)(H){1|C<2>,1|C<3>,1|C<4>,1|N<2>,1|O<2>}	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5]C[5]O[5]C)(C[5a]C[5a]H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.7600	0.000	1	125.7600	0.000	1	125.7600	0.000	1	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Co)(CC[6a]2C[6])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Co<8>,1|C<3>}	C[5a](N[5a]C[5a]Co)(CC[6a]2C[6])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3570	0.000	1	126.3570	0.000	1	126.6882	0.069	6	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6]C)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Fe<6>,1|C<3>}	C[5a](N[5a]C[5a]Fe)(CC[5a]C[6]C)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.9160	0.034	3	126.9160	0.001	3	126.6882	0.069	6	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Mn)(CC[6a]C[5]H)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](N[5a]C[5a]Mn)(CC[6a]C[5]H)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5120	0.120	2	126.5120	0.014	2	126.6882	0.069	6	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](N[5a]C[5a]C[6a])(C[5]N[5]O[5]C)(C[5a]C[5a]H){2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.1770	0.000	1	126.1770	0.000	1	126.4780	0.181	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](N[5a]C[6a]N[5a])(C[5]C[5]2Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](N[5a]C[6a]N[5a])(C[5]C[5]2Fe)(C[5a]C[5a]H){2|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.7790	0.000	1	126.7790	0.000	1	126.4780	0.181	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3900	0.202	4	124.3900	0.041	4	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.4360	0.174	4	124.4360	0.030	4	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.7790	0.000	1	124.3825	0.314	2	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>}	H(C[5a]C[5a]N[5a])	123.9860	0.000	1	124.3825	0.314	2	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]C)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.6840	0.135	3	124.6840	0.018	3	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	124.8187	0.191	20	124.8187	0.037	20	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.2990	0.000	1	124.2990	0.000	1	124.6704	0.077	34	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[4]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[4]C[4,5]C[4]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[4]C[4,5]C[4]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<2>,1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	125.0180	0.106	2	125.0180	0.011	2	125.0180	0.011	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]S[5]S[6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]C)(H){1|N<3>,2|C<3>,2|S<2>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,6]N[5,6]S[5]S[6])(C[5a]N[5a]H){1|H<1>,3|C<3>,4|C<4>}	H(C[5a]C[5a]N[5a])	124.6835	0.636	2	124.6835	0.404	2	124.6835	0.404	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H){2|C<4>,2|H<1>,2|N<3>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7000	0.058	2	124.7000	0.003	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.4950	0.000	1	122.7637	13.108	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	121.3980	3.876	2	122.7637	13.108	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]N[5]H)(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>,2|O<2>,3|C<4>}	H(C[5a]C[5a]N[5a])	124.5030	0.000	1	124.5030	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]2)(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.4940	0.000	1	124.4940	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5704	0.123	5	124.5704	0.015	5	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.4935	0.054	2	124.4935	0.003	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.6580	0.546	2	124.6580	0.298	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7605	0.057	2	124.7605	0.003	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.5910	0.048	2	124.5910	0.002	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9880	0.000	1	124.9880	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7780	0.000	1	124.5073	0.079	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){2|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.3720	0.218	2	124.5073	0.079	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9540	0.000	1	124.9540	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5,5a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5,5a]C[5]H)(C[5a]N[5a]H){1|C<2>,2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5810	0.034	2	124.3571	0.223	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5,5a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5,5a]C[5]H)(C[5a]N[5a]H){2|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.2676	0.547	5	124.3571	0.223	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]C[5]H)(C[5a]N[5a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.9040	0.146	2	124.9040	0.021	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5]N[5]C)(C[5a]N[5a]H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8310	0.000	2	124.8310	0.000	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0910	0.000	1	125.0910	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]O[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]O[5]H)(C[5a]N[5a]H){2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.2110	0.000	1	125.2110	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2O)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2O)(C[5a]N[5a]H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9130	0.000	1	124.9130	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.0692	0.162	4	124.9430	0.041	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H){1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.6590	0.000	1	124.9430	0.041	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5a]N[5a]H){1|N<3>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.8325	0.008	2	124.9430	0.041	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C[6])(C[5a]N[5a]H){1|N<3>,1|O<1>,1|S<2>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7776	0.113	5	124.7663	0.014	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C[6])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]C[6])(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.7380	0.167	2	124.7663	0.014	7	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]H)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	129.8310	0.000	1	129.8310	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|O<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]O)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8943	0.136	3	124.8943	0.019	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]S)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|S<2>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5]S)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9570	0.000	1	124.9570	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.7575	0.105	2	124.8870	0.056	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[5a]C[5])(C[5a]N[5a]H){1|O<1>,2|H<1>,2|N<3>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.1460	0.000	1	124.8870	0.056	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	125.0340	0.000	1	125.0340	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H){1|S<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8515	0.033	2	124.8077	0.006	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]C)(C[5a]N[5a]H){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7200	0.000	1	124.8077	0.006	3	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[5a]N[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.8100	0.000	1	124.8325	0.001	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]N[5]H)(C[5a]N[5a]H){3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.8550	0.000	1	124.8325	0.001	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	128.4190	0.000	1	125.7150	3.296	4	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){1|O<1>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.5190	0.000	1	125.7150	3.296	4	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]C)(C[5a]N[5a]H){1|O<1>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9610	0.086	2	125.7150	3.296	4	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<2>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	127.4740	0.000	1	126.2800	2.851	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){4|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.0860	0.000	1	126.2800	2.851	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.0240	0.000	1	124.7815	0.118	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5]O[5]H)(C[5a]N[5a]H){1|N<2>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.5390	0.000	1	124.7815	0.118	2	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5a]C[5]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5a]C[5]2)(C[5a]N[5a]H){1|N<3>,2|H<1>,2|O<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.0777	0.102	4	125.0777	0.010	4	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5a]C[5]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5a]C[5]N[5])(C[5a]N[5a]H){1|O<1>,3|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.9770	0.066	4	124.9770	0.004	4	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[6a]C[5]N[5])(C[5a]N[5a]H){1|N<3>,1|O<1>,1|S<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.2600	0.000	1	125.2600	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,5a]C[5]C)(C[5a]N[5a]H){1|C<4>,1|N<3>,1|S<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	121.9030	0.000	1	121.9030	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6]C[5]H)(C[5a]N[5a]H){1|C<2>,1|O<2>,1|S<4>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.9930	0.000	1	124.9930	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]2H)(C[5a]N[5a]H){1|H<1>,1|S<4>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.7100	0.000	1	124.7100	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(H){5|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]C[5,6a]C[6a]C[5])(C[5a]N[5a]H){1|H<1>,1|S<4>,8|C<3>}	H(C[5a]C[5a]N[5a])	125.0210	0.000	1	125.0210	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5]O[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]Si)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5]N[5]O[5]H)(C[5a]N[5a]H){1|Si<4>,1|H<1>,1|S<4>,2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	123.7630	0.000	1	123.7630	0.000	1	124.8007	1.139	89	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[3x6]C[6,6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]C)(H){2|C<3>,3|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[3x6]C[6,6]C)(C[5a]N[5a]H){1|C<4>,4|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7695	0.101	2	124.7695	0.010	2	124.8380	0.019	3	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6,6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[3x6]C[6,6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6,6])(N[5a]C[5a,6a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6,6]C[3x6]C[6,6]H)(C[5a]N[5a]H){1|S<4>,2|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9750	0.000	1	124.9750	0.000	1	124.8380	0.019	3	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]C[6]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.5190	0.000	1	124.5190	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6,6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6,6]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.5320	0.000	1	124.5320	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){2|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7330	0.000	1	124.7330	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.6700	0.000	1	124.7830	0.026	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.8960	0.000	1	124.7830	0.026	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H){1|C<4>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.0680	0.000	1	125.0680	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7810	0.000	1	124.7810	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]S[6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(H){1|S<2>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]S[6]C)(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	123.9845	0.013	2	123.9845	0.000	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]C[6]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.7970	0.000	1	127.6135	15.865	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]C[6]H)(C[5a]N[5a]H){1|N<3>,2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	130.4300	0.000	1	127.6135	15.865	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]C[6]H)(C[5a]N[5a]H){1|C<4>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8575	0.069	2	124.8575	0.005	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]N[6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5a,6]N[6]C)(C[5a]N[5a]H){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.6650	0.000	1	124.6650	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6]C[6]H)(C[5a]N[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.5220	0.133	2	124.5220	0.018	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.6150	0.734	2	125.2833	0.362	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){1|C<4>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	125.1830	0.000	1	125.2833	0.362	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]H)(C[5a]N[5a]H){1|C<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.7200	0.000	1	125.2833	0.362	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H){1|C<4>,1|S<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	128.7425	0.148	2	126.6620	5.784	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H){1|C<4>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.6720	0.000	1	126.6620	5.784	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]N[6]H)(C[5a]N[5a]H){2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	124.4910	0.000	1	126.6620	5.784	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]C)(C[5a]N[5a]H){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.7370	0.000	1	124.7370	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H){2|C<4>,3|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.8470	0.000	1	124.7955	0.008	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]N[6]H)(C[5a]N[5a]H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	124.7783	0.098	3	124.7955	0.008	4	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){1|C<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	123.9750	0.000	1	124.3850	0.336	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6]O[6]H)(C[5a]N[5a]H){1|N<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.7950	0.000	1	124.3850	0.336	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]N[6]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[5,6]N[6]H)(C[5a]N[5a]H){1|S<4>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]N[5a])	124.9160	0.028	2	124.9160	0.001	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){2|C<4>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]C[6,6a]C[6]C)(C[5a]N[5a]H){1|C<4>,1|S<4>,3|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	124.9310	0.000	1	124.9310	0.000	1	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:C[6]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]N[5a,6]O[6]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]S)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[6]N[5a,6]O[6]C)(C[5a]N[5a]H){1|H<1>,1|S<4>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.5075	0.121	2	125.5075	0.015	2	125.1685	1.817	36	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]2)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3605	0.070	2	124.3605	0.005	2	124.3298	0.050	6	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a,6a]-3:Si-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]Si)(N[5a]C[5a,6a]C)(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(SiC[5a]C[6a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	124.3145	0.284	4	124.3145	0.081	4	124.3298	0.050	6	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]N[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]C[6a])(CC[6a]N[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.9350	0.000	1	125.9350	0.000	1	125.9350	0.000	1	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[3]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H)	C[5a](C[5a]C[5a]C[6a])(C[3]C[6a]C[3]2)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[3])(N[5a]C[5a]S)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5a]C[5a]C[6a])(C[3]C[6a]C[3]2)(C[5a]N[5a]H){1|S<4>,4|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	125.4500	0.000	1	125.4500	0.000	1	125.4500	0.000	1	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H)	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]Si)(H){1|Fe<10>,1|H<1>,3|C<4>}	C[5a](C[5a]C[5a]C[5])(C[5]C[5]2Fe)(C[5a]N[5a]H){1|Fe<10>,1|Si<4>,3|H<1>,4|C<4>}	H(C[5a]C[5a]N[5a])	124.5970	0.030	2	124.5970	0.001	2	124.5970	0.001	2	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){2|H<1>,2|N<2>,4|C<3>}	H(C[5a]C[5a]N[5a])	126.1463	0.225	3	126.1463	0.050	3	126.1566	0.056	7	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,4|C<3>}	H(C[5a]C[5a]N[5a])	126.2810	0.000	1	126.1643	0.078	4	126.1566	0.056	7	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.7620	0.000	1	126.1643	0.078	4	126.1566	0.056	7	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	3:4:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5]-4:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5a]C[6a]N[5a])(C[5]C[5]N[5]H)(C[5a]N[5a]H){1|N<2>,2|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	126.3070	0.130	2	126.1643	0.078	4	126.1566	0.056	7	124.9697	1.179	202	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:1:	3:	C[5a,6]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a,6]FeLi)(C[5a]C[5a,6]H)(H)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|Li<4>,1|C<3>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a,6]FeLi)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	H(C[5a]C[5a,6]C[5a])	126.9270	0.000	1	126.9270	0.000	1	126.9270	0.000	1	126.8800	0.033	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Li<4>,1|C<3>}	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0340	0.000	1	127.0340	0.000	1	126.8565	0.063	2	126.8800	0.033	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:1:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:H-1:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	C[5a](N[5a]C[5a]Zn2)(C[5a]C[5a]H)(H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Zn<4>,1|C<3>}	C[5a](N[5a]C[5a]Zn2)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6790	0.000	1	126.6790	0.000	1	126.8565	0.063	2	126.8800	0.033	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	B[5a]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]S[5a])(H)	C[5a](B[5a]N[5a,6]C[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]B[5a]S[5a])(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[5a](B[5a]N[5a,6]C[5a]O[5a])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|S<2>,6|C<3>}	H(C[5a]C[5a,6a]C[5a])	125.5160	1.905	4	125.5160	3.630	4	125.5160	3.630	4	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H)	C[5a](C[6]C[5,6]C[5a]C[6])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[6])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[6]C[5,6]C[5a]C[6])(C[5a]C[5a,6a]H)(O[5a]C[5a,6a]){1|C<4>,1|O<2>,3|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	126.5485	0.367	2	126.5485	0.135	2	126.5485	0.135	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H)	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[6])(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	H(C[5a]C[5a,6a]C[5a])	124.1370	0.000	1	124.1370	0.000	1	124.1370	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H)	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]B)(H){1|C<3>}	C[5a](BC[6a]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	122.5490	0.000	1	122.5490	0.000	1	122.5490	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[3]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H)	C[5a](B[3]B[3,6,6]B[3]C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[3])(C[5a]C[5a]H)(H){1|Si<4>,1|B<4>,1|B<5>,1|C<3>}	C[5a](B[3]B[3,6,6]B[3]C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Si<4>,1|C<3>,2|C<4>,2|N<3>,3|H<1>}	H(C[5a]C[5a]2)	122.2150	0.000	1	122.2150	0.000	1	122.2150	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5,5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]N[5a])(C[5a]N[5a]C)(H){1|C<3>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<3>,4|C<4>}	H(C[5a]C[5a]2)	126.7200	0.000	1	126.7200	0.000	1	126.7200	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]C)(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]C)(H){1|Br<1>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,2|C<3>,4|C<4>}	H(C[5a]C[5a]2)	122.2745	0.373	2	122.2745	0.139	2	122.2745	0.139	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|N<3>,3|C<3>}	C[5a](B[5]C[5]2N[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,7|C<3>}	H(C[5a]C[5a]2)	122.6180	0.000	1	122.6180	0.000	1	122.9815	0.766	4	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<4>,1|O<2>}	C[5a](B[5]C[5a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|S<2>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	123.5140	1.052	2	123.5140	1.107	2	122.9815	0.766	4	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	B[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H)	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]B[5])(C[5a]C[5a]H)(H){1|B<4>,1|C<3>,1|N<4>,1|O<2>}	C[5a](B[5]C[6a]N[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|B<4>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	122.2800	0.000	1	122.2800	0.000	1	122.9815	0.766	4	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.4990	0.000	1	126.4990	0.000	1	126.7123	0.041	6	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<3>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	127.0640	0.000	1	126.7550	0.037	5	126.7123	0.041	6	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(H){1|C<4>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6778	0.099	4	126.7550	0.037	5	126.7123	0.041	6	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|Br<1>}	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>}	H(C[5a]C[5a]2)	122.7750	0.000	1	122.7750	0.000	1	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.5400	0.000	1	123.5400	0.000	1	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	123.2103	0.394	3	123.2103	0.155	3	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	124.3600	1.240	2	124.3600	1.538	2	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.1630	0.000	1	123.1630	0.000	1	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|C<4>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	123.4338	0.235	4	123.4338	0.055	4	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H)	C[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(H){1|H<1>}	C[5a](CC[6a]N[5a]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	123.2770	0.000	1	123.2770	0.000	1	123.4493	0.368	13	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C[5a](C[3]C[3]O[3]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[3]C[3]O[3]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,3|C<4>}	H(C[5a]C[5a]2)	127.1627	0.580	3	127.1627	0.336	3	126.9850	0.258	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H)	C[5a](C[3]C[6a]C[3]N[3])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]C)(H){1|C<3>,1|N<3>,2|C<4>}	C[5a](C[3]C[6a]C[3]N[3])(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.4710	0.000	1	126.4710	0.000	1	126.9850	0.258	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H)	C[5a](C[3]N[3]P[3]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[3])(C[5a]C[5a]H)(H){1|N<3>,1|P<4>,2|H<1>}	C[5a](C[3]N[3]P[3]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|W<6>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.9660	0.000	1	126.9660	0.000	1	126.9850	0.258	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H)	C[5a](C[3x6]C[6,6]3)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]N[5a]C)(H){1|B<4>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,4|C<4>,6|H<1>}	H(C[5a]C[5a]2)	126.9450	0.114	3	126.9450	0.013	3	126.9450	0.013	3	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[4]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[4]C[4,6]C[4]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[4]C[4,6]C[4]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.6520	0.130	2	126.6520	0.017	2	126.6877	0.012	3	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[4]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[4]C[4]N[4]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[4])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[4]C[4]N[4]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.7590	0.000	1	126.7590	0.000	1	126.6877	0.012	3	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[4]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H)	C[5a](C[4]C[4]O[4]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[4])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[4]C[4]O[4]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.7060	0.000	1	125.7060	0.000	1	125.7060	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5,6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5,6]C[5,5,6]C[5,6]O[5,5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|C<3>}	C[5a](C[5,5,6]C[5,5,6]C[5,6]O[5,5])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.5060	0.000	1	123.5060	0.000	1	123.5060	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5]C[5,5,6]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5,5]C[5,5,6]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){4|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.6850	0.000	1	126.6850	0.000	1	126.9315	0.122	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]O[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(O[5a]C[5a]){1|Br<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.1780	0.000	1	127.1780	0.000	1	126.9315	0.122	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|Br<1>,1|O<2>,2|C<4>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|O<2>,2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.0320	0.000	1	123.9755	0.006	2	123.9755	0.006	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]S[5a])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5,5]C[5,5]C[5]O[5])(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.9190	0.000	1	123.9755	0.006	2	123.9755	0.006	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	127.2493	0.276	7	126.9535	0.150	22	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.6664	0.311	10	126.9535	0.150	22	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.0080	0.187	3	126.9535	0.150	22	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	127.0530	0.000	1	126.9535	0.150	22	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	127.4920	0.000	1	126.9535	0.150	22	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){1|B<4>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.4150	0.155	8	127.4551	0.036	9	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.7760	0.000	1	127.4551	0.036	9	127.0992	0.168	31	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[6a]C[5]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){2|C<3>,2|C<4>}	C[5a](C[5]C[6a]C[5]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<3>,2|H<1>,5|C<3>}	H(C[5a]C[5a]2)	126.4120	0.000	1	126.4120	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H)	C[5a](C[5]C[6a]N[5]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]C)(H){1|C<3>,1|C<4>,2|N<3>}	C[5a](C[5]C[6a]N[5]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|C<4>,5|C<3>}	H(C[5a]C[5a]2)	126.8990	0.000	1	126.8990	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[3,5]S[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|H<1>}	C[5a](C[5]C[3,5]S[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.7580	0.000	1	126.7580	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]2H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]2H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	128.6230	0.000	1	128.6230	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.5975	0.250	2	126.5975	0.062	2	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|P<4>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.7760	0.000	1	126.7760	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.1890	0.000	1	126.1890	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[5]C[5,6a]C[5]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7640	0.000	1	126.7640	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]N[5]O)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[5]C[5,6a]N[5]O)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.9960	0.000	1	126.9960	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.5840	0.000	1	126.5840	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,3|C<4>}	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,5|C<4>}	H(C[5a]C[5a]2)	126.6160	0.000	1	126.6160	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	126.3710	0.000	1	126.3710	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.9490	0.000	1	126.4133	0.059	8	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|N<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.4796	0.166	7	126.4133	0.059	8	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|O<2>,2|C<2>,2|H<1>}	H(C[5a]C[5a]2)	126.8190	0.000	1	126.9045	0.015	2	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.9900	0.000	1	126.9045	0.015	2	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|N<3>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	126.1525	0.179	2	126.3392	0.041	5	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.4637	0.092	3	126.3392	0.041	5	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.9120	0.000	1	126.9120	0.000	1	126.6174	0.222	29	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	124.8510	0.000	1	124.8510	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.8100	0.000	1	125.8100	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.1580	0.000	1	123.3948	0.060	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	123.4790	0.000	1	123.3948	0.060	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.7020	0.000	1	123.3948	0.060	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	123.2400	0.000	1	123.3948	0.060	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,6]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	125.9720	0.000	1	125.9720	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	H(C[5a]C[5a]2)	128.0120	0.000	1	128.0120	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.4130	0.000	1	126.4130	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<3>}	C[5a](C[5]C[5,6a]N[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.8870	0.000	1	126.8870	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[5]C[5,6a]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	128.2230	0.000	1	128.2230	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	123.6150	0.133	2	123.9162	2.031	12	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<5>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<5>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.5960	2.133	2	123.9162	2.031	12	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|P<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){1|P<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	123.5770	0.416	2	123.9162	2.031	12	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.2363	0.104	6	123.9162	2.031	12	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Ru<8>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Ru)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	124.9930	0.000	1	124.9930	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<2>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8340	0.000	1	125.0603	4.535	6	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.3430	0.000	1	125.0603	4.535	6	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.9110	0.860	2	125.0603	4.535	6	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	123.8700	0.000	1	125.0603	4.535	6	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|S<4>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	128.4930	0.000	1	125.0603	4.535	6	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.3480	0.000	1	123.9397	0.126	3	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|N<3>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.7630	0.000	1	123.9397	0.126	3	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<4>}	C[5a](C[5]C[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.7080	0.000	1	123.9397	0.126	3	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1470	0.000	1	124.9862	2.042	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<2>,2|C<2>,2|H<1>}	H(C[5a]C[5a]2)	123.9010	0.000	1	124.9862	2.042	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.9485	1.897	2	124.9862	2.042	4	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|O<1>,1|S<2>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.2210	0.000	1	123.2210	0.000	1	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Br<1>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	123.0356	0.357	5	123.1278	0.087	9	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,2|C<4>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.2430	0.176	4	123.1278	0.087	9	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(H){1|Cl<1>,1|C<4>,1|N<3>,1|O<2>}	C[5a](C[5]N[5]O[5]C)(C[5a]C[5a]H)(S[5a]C[5a]){1|Cl<1>,1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	122.8895	0.173	2	122.8895	0.030	2	124.3063	2.641	49	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6,6]C[5,5,6,6]N[6,6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6,6]C[5,5,6,6]N[6,6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|P<4>,2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.7090	0.000	1	126.7090	0.000	1	126.5475	0.052	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H)	C[5a](C[6,6]C[6,6]N[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[6,6]C[6,6]N[6]O[6])(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.3860	0.000	1	126.3860	0.000	1	126.5475	0.052	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[6,6]C[6,6]O[6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[6,6]C[6,6]O[6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	124.0200	0.000	1	124.0200	0.000	1	124.0200	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H)	C[5a](C[6]C[6a]N[6]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]C)(H){2|C<3>,2|N<3>}	C[5a](C[6]C[6a]N[6]2)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>,6|C<3>}	H(C[5a]C[5a]2)	126.7840	0.000	1	126.7840	0.000	1	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.4710	0.000	1	126.4340	0.019	3	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.4155	0.187	2	126.4340	0.019	3	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.7870	0.000	1	126.8480	0.007	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.9090	0.000	1	126.8480	0.007	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	126.3320	0.000	1	126.3320	0.000	1	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[5a,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.8900	0.000	1	127.3740	0.469	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[5a,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	127.8580	0.000	1	127.3740	0.469	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,3|C<4>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|O<2>,3|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.4730	0.030	2	126.4730	0.001	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	126.7420	0.000	1	127.0620	0.205	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[6]C[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|N<3>,1|O<2>,4|H<1>}	H(C[5a]C[5a]2)	127.3820	0.000	1	127.0620	0.205	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	124.4530	0.000	1	124.4845	0.002	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	124.5160	0.000	1	124.4845	0.002	2	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.6020	0.000	1	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,1|S<4>,4|H<1>}	H(C[5a]C[5a]2)	126.5510	0.000	1	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.6880	0.000	1	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.4830	0.000	1	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,2|C<3>,4|H<1>}	H(C[5a]C[5a]2)	127.3465	0.429	2	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4835	0.585	2	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|S<4>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.6395	0.093	2	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.7147	0.599	4	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.7280	0.000	1	126.7233	0.187	15	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.3850	0.000	1	126.6544	0.038	5	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.7050	0.000	1	126.6544	0.038	5	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.7273	0.177	3	126.6544	0.038	5	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.5280	0.000	1	126.5280	0.000	1	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[6]N[5,6]N[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.4770	0.000	1	126.4770	0.000	1	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]O[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.8290	0.000	1	126.8290	0.000	1	126.6015	0.398	38	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[6])(H)	C[5a](C[6]C[6a]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]C[6])(H){1|O<2>,2|C<4>,3|C<3>}	C[5a](C[6]C[6a]C[6]O[6])(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.3895	0.149	2	123.3895	0.022	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|C<3>,2|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	127.8180	0.000	1	127.8180	0.000	1	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]2H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,3|C<3>}	C[5a](C[6]C[6,6a]2H)(C[5a]C[5a]H)(S[5a]C[5a]){1|H<1>,5|C<3>}	H(C[5a]C[5a]2)	123.3080	0.089	2	123.3080	0.008	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	127.6320	0.000	1	127.9620	0.218	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[6,6a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,4|H<1>}	H(C[5a]C[5a]2)	128.2920	0.000	1	127.9620	0.218	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]N[6,6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[6,6a]N[6,6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	129.7020	0.434	2	129.7020	0.188	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6,6a]O[6]C)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,1|O<2>,2|C<3>}	C[5a](C[6]C[6,6a]O[6]C)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.2220	0.000	1	124.2220	0.000	1	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	125.6900	0.000	1	128.1340	11.946	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	130.5780	0.000	1	128.1340	11.946	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|O<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	128.7010	0.000	1	126.5525	9.232	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	124.4040	0.000	1	126.5525	9.232	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,2|H<1>}	C[5a](C[6]N[5,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.0080	0.000	1	126.0080	0.000	1	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]N[5a,6]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.2765	2.901	2	127.2765	8.417	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]N[5a,6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,2|N<3>}	C[5a](C[6]N[5a,6]N[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	123.9635	0.272	2	123.9635	0.074	2	126.2434	6.664	19	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[5]Au)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](PC[5a]C[5]Au)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.6500	0.007	2	126.6500	0.000	2	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[5]Fe)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](PC[5a]C[5]Fe)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.5200	0.328	2	126.5200	0.108	2	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[5]Pd)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](PC[5a]C[5]Pd)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.8580	0.324	6	126.8580	0.105	6	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[5]Pt)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|C<4>}	C[5a](PC[5a]C[5]Pt)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.7045	0.179	4	126.7045	0.032	4	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[6a]C)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](PC[5a]C[6a]C)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.7425	0.408	4	126.7425	0.167	4	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[6a]O)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|P<4>}	C[5a](PC[5a]C[6a]O)(C[5a]C[5a]H)(O[5a]C[5a]){1|H<1>,1|P<4>}	H(C[5a]C[5a]2)	126.6487	0.333	6	126.6487	0.111	6	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H)	C[5a](PC[5a]C[6a]Pd)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]P)(H){1|H<1>}	C[5a](PC[5a]C[6a]Pd)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	126.9735	0.179	2	126.9735	0.032	2	126.7352	0.087	26	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H)	C[5a](PC[6a]C[5]Rh)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]P)(H){1|H<1>}	C[5a](PC[6a]C[5]Rh)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	H(C[5a]C[5a]2)	124.3130	0.000	1	124.3130	0.000	1	124.3130	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	P[5]-4:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H)	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]S[5a]P[5])(C[5a]C[5a]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](P[5]C[5,5a]2O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	123.9890	0.000	1	123.9890	0.000	1	123.9890	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]C[5a]N[5a])	127.6840	0.000	1	127.6840	0.000	1	127.4730	0.180	3	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(H)	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(C[5a]C[5a]N[5a])	127.3675	0.541	2	127.3675	0.293	2	127.4730	0.180	3	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]C)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]N[5a])	126.6850	0.000	1	126.6850	0.000	1	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]2H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.0400	0.000	1	127.0400	0.000	1	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H)	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]C[5a]S)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,5]C[5]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|N<2>,1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.8395	0.006	2	126.8395	0.000	2	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|Fe<10>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<4>}	H(C[5a]C[5a]N[5a])	127.4349	0.252	11	127.4349	0.064	11	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C)(H){1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5]C[5]O[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|H<1>,1|O<2>,3|C<4>}	H(C[5a]C[5a]N[5a])	127.4540	0.000	1	127.4540	0.000	1	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C[6])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[5])(N[5a]N[5a]C[6])(H){1|Fe<10>,1|C<3>,1|H<1>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){2|H<1>,3|C<4>}	H(C[5a]C[5a]N[5a])	127.6860	0.058	2	127.6860	0.003	2	127.3341	0.118	18	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]C[5a,6]C[5,6]H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[6]C[5a,6]C[5,6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|N<3>,1|S<4>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.3920	0.000	1	127.3920	0.000	1	127.1886	0.093	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]N[5a])	127.0490	0.000	1	126.9770	0.004	3	127.1886	0.093	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H)	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]C[5a]S)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]N[5a,6]C[6]H)(C[5a]N[5a]H)(N[5a]C[5a]){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.9410	0.030	2	126.9770	0.004	3	127.1886	0.093	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H)	C[5a](C[6]C[6,6a]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]C[6])(N[5a]N[5a]C)(H){1|C<3>,1|H<1>,1|O<2>}	C[5a](C[6]C[6,6a]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){2|C<3>,2|C<4>}	H(C[5a]C[5a]N[5a])	127.6200	0.000	1	127.6200	0.000	1	127.1886	0.093	5	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	C[5a]-3:N[5a]-3:H-1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](C[5a]N[5a]P[5])(N[5a]N[5a]C[6])(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	127.6380	0.518	2	127.6380	0.268	2	127.6380	0.268	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|C<3>,1|N<2>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.6490	0.000	1	127.4492	0.072	6	127.4492	0.072	6	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	127.4092	0.280	5	127.4492	0.072	6	127.4492	0.072	6	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[6])(H){1|H<1>,1|O<2>,3|C<3>}	C[5a](C[6]C[6]O[6]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>,1|H<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	127.6610	0.000	1	127.6610	0.000	1	127.6610	0.000	1	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:2:	3:	N[5a]-3:C[5a]-3:H-1:	P[5]-4:C[5a]-3:N[5a]-2:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H)	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a])	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]P[5])(H){1|O<1>,4|C<3>}	C[5a](P[5]C[5,5a]2O)(C[5a]N[5a]H)(N[5a]N[5a]){5|C<3>}	H(C[5a]C[5a]N[5a])	127.5010	0.079	2	127.5010	0.006	2	127.5010	0.006	2	126.0323	2.829	286	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C)	H(C[5a]C[5a,6]C[5a])	C[5a](C[5a,6]C[5a,6]C[5,6])(C[5a]N[5a]C[5])(H){1|O<2>,2|H<1>,5|C<4>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a,6]H)(N[5a]C[5a,6]C){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a,6]C[5a])	125.7110	0.000	1	125.7110	0.000	1	125.7110	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[3,6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]N[5a])(H)	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[3,6]N[5a])(H){1|H<1>,1|S<4>,2|C<3>,3|C<4>}	C[5a](C[3,6]C[3,6,6]C[3,6]C[6])(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	125.1170	0.192	2	125.1170	0.037	2	125.1170	0.037	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H){1|C<3>,1|N<2>,2|C<4>,3|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2240	0.000	1	126.2220	0.000	2	126.2220	0.000	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H)	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5,6]N[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){2|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.2200	0.000	1	126.2220	0.000	2	126.2220	0.000	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(H)	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(H){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[6,6]C[3x6]C[6,6]H)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a,6a]C[5a])	126.3600	0.000	1	126.3600	0.000	1	126.3600	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){2|C<3>,2|H<1>,3|C<4>}	C[5a](C[6]C[6,6]C[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H){1|H<1>,2|C<3>,5|C<4>}	H(C[5a]C[5a,6a]C[5a])	125.8100	0.000	1	125.8100	0.000	1	125.3310	0.459	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a,6a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H)	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(H){1|H<1>,1|N<3>,1|S<4>,4|C<3>}	C[5a](C[6]C[6,6a]N[6]C)(C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S){1|H<1>,5|C<3>}	H(C[5a]C[5a,6a]C[5a])	124.8520	0.000	1	124.8520	0.000	1	125.3310	0.459	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	B[5,5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H)	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]Si)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]B[5,5]C[5a])(C[5a]S[5a]H)(H){1|Si<4>,1|N<4>,2|O<2>}	C[5a](B[5,5]N[5,5]O[5]2)(C[5a]S[5a]Si)(C[5a]C[5a]H){1|H<1>,5|C<4>}	H(C[5a]C[5a]2)	123.0080	0.000	1	123.0080	0.000	1	123.0080	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	B[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H)	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]B[6])(C[5a]S[5a]H)(H){1|C<3>,1|H<1>,2|N<3>}	C[5a](B[6]N[5a,6]2C[5a])(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,6|C<3>}	H(C[5a]C[5a]2)	122.6865	0.722	2	122.6865	0.521	2	122.6865	0.521	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	125.8805	0.203	4	125.8805	0.041	4	126.0258	0.077	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(H){3|C<3>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	H(C[5a]C[5a]2)	126.3165	0.097	2	126.3165	0.009	2	126.0258	0.077	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3370	0.208	2	126.3370	0.043	2	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0113	0.239	3	126.0539	0.090	7	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0858	0.372	4	126.0539	0.090	7	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0375	0.059	2	125.1582	0.649	5	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	124.5720	0.084	3	125.1582	0.649	5	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1473	0.211	7	126.0980	0.036	11	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0118	0.124	4	126.0980	0.036	11	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.1732	0.094	13	126.0281	0.143	147	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.0089	0.411	118	126.0281	0.143	147	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.0514	0.223	16	126.0281	0.143	147	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|C<4>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.4218	0.178	8	126.3525	0.047	10	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	H(C[5a]C[5a]2)	126.0755	0.086	2	126.3525	0.047	10	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.2840	0.253	7	126.0546	0.167	47	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.1230	0.115	11	126.0546	0.167	47	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	125.9733	0.483	29	126.0546	0.167	47	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.5090	0.000	1	126.5090	0.000	1	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<3>,1|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.5050	0.185	2	126.7652	2.276	6	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.8953	1.927	4	126.7652	2.276	6	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|C<4>,1|H<1>}	C[5a](CC[6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	124.4260	0.000	1	124.4260	0.000	1	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|H<1>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(C[5a]C[5a]2)	126.1005	0.247	2	126.1005	0.061	2	126.0497	0.231	239	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3080	0.348	2	126.3080	0.121	2	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.0675	0.264	2	126.0675	0.070	2	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Zn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Zn<4>,1|C<3>}	C[5a](CC[5a]C[6a]C)(N[5a]C[5a]Zn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	125.3423	2.217	4	125.3423	4.917	4	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<4>,1|C<3>}	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3357	0.030	3	126.5151	0.031	7	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Cu<6>,1|C<3>}	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.6497	0.067	4	126.5151	0.031	7	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Mn<5>,1|C<3>}	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7637	0.234	3	126.7637	0.055	3	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){1|Ni<4>,1|C<3>}	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7275	0.407	2	126.7275	0.165	2	126.2736	1.079	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Cr)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Cr<4>,1|C<3>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Cr)(C[5a]C[5a]H){1|C<3>,3|C<4>,7|H<1>}	H(C[5a]C[5a]2)	126.1285	0.121	2	126.1285	0.015	2	126.2481	0.024	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Fe)(C[5a]C[5a]H){1|C<3>,3|C<4>,7|H<1>}	H(C[5a]C[5a]2)	126.1195	0.101	2	126.1195	0.010	2	126.2481	0.024	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<3>,1|C<3>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,3|C<4>,7|H<1>}	H(C[5a]C[5a]2)	126.3316	0.145	5	126.3190	0.019	7	126.2481	0.024	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x6]N[5a])(C[5a]C[5a]H)(H){1|Ni<5>,1|C<3>,3|C<4>}	C[5a](C[3x6]C[6,6]3)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,3|C<4>,7|H<1>}	H(C[5a]C[5a]2)	126.2875	0.172	2	126.3190	0.019	7	126.2481	0.024	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[4]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H)	C[5a](C[4]C[4,6]C[4]O)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[4])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[4]C[4,6]C[4]O)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.5980	0.000	1	123.5980	0.000	1	123.5980	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H)	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,5]N[5a])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5,5]C[5,5]C[5]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|P<4>,2|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.1293	0.339	6	126.1293	0.115	6	126.1293	0.115	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H)	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5,6]C[5a])(C[5a]O[5a]H)(H){1|C<4>,1|H<1>,2|O<2>}	C[5a](C[5,6]O[5,6]C[6]O[5])(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.4650	0.000	1	126.4650	0.000	1	126.4650	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]2)	126.4700	0.000	1	126.3475	0.030	2	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.2250	0.000	1	126.3475	0.030	2	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|C<3>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.9070	0.000	1	125.9070	0.000	1	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,3|C<4>}	H(C[5a]C[5a]2)	125.5050	0.475	2	126.1198	0.313	6	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|C<3>}	H(C[5a]C[5a]2)	126.4273	0.261	4	126.1198	0.313	6	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[3,5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	125.6957	1.855	3	125.6957	3.443	3	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,1|O<1>,4|C<4>}	H(C[5a]C[5a]2)	126.0920	0.000	1	125.7815	3.887	21	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,3|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.6997	0.760	6	125.7815	3.887	21	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|O<2>,2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.0390	0.215	2	125.7815	3.887	21	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.4833	2.997	9	125.7815	3.887	21	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){3|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.5643	0.140	3	125.7815	3.887	21	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.2590	0.000	1	126.2590	0.000	1	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,2|C<4>}	H(C[5a]C[5a]2)	126.3475	2.668	2	126.1793	3.644	3	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	125.8430	0.000	1	126.1793	3.644	3	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.8615	0.039	2	126.8615	0.002	2	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.6480	0.332	6	126.6370	0.092	7	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H)	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[5]C[5]O[5]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.5710	0.000	1	126.6370	0.092	7	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5]C[5,6]C[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	123.9680	0.000	1	123.9680	0.000	1	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<3>,1|O<2>,2|H<1>}	C[5a](C[5]C[5,6a]O[5]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|H<1>,3|C<3>}	H(C[5a]C[5a]2)	124.0430	0.000	1	124.0430	0.000	1	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H)	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(C[5a]S[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[5])(C[5a]S[5a]H)(H){1|C<4>,1|S<2>,2|C<3>}	C[5a](C[5]C[5a]C[5]2)(C[5a]C[5a]H)(C[5a]S[5a]S){1|C<4>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	124.5800	0.000	1	124.5800	0.000	1	125.9467	2.292	49	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H){1|Fe<10>,1|H<1>,1|N<2>,2|C<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	125.3360	0.000	1	125.3360	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H)	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[5])(H){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	C[5a](C[5]C[5]N[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	125.8800	0.000	1	125.8800	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[3x5,6]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[3x5,6]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.3040	0.000	1	126.3040	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,4|C<3>}	C[5a](C[5]C[5,6a]2C[5a])(C[5a]C[5a]H)(N[5a]C[5a]H){1|H<1>,1|N<3>,6|C<3>}	H(C[5a]C[5a]2)	126.2350	0.187	4	126.2350	0.035	4	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	126.3530	0.000	1	126.3530	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(N[5a]C[5a]C){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]2)	122.8140	0.000	1	122.8140	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Fe<10>,1|C<3>,3|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.3190	0.000	1	126.3190	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]N[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|S<4>,2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.6485	2.224	4	126.6485	4.946	4	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5a](C[5]C[5]N[5]O)(C[5a]C[5a]H)(N[5a]C[5a]H){1|Ni<4>,1|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.3270	0.208	2	126.3270	0.043	2	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,5]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]N[5,5]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){3|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.2250	0.000	1	126.2250	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,2|C<4>,2|H<1>}	C[5a](C[5]N[5,6]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	H(C[5a]C[5a]2)	125.6750	0.000	1	125.6750	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|N<3>,1|O<2>,3|H<1>}	C[5a](C[5]N[5]O[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.0410	0.119	2	126.0410	0.014	2	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]B)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]B){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	127.3520	0.000	1	127.3520	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|C<3>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]C){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.2400	0.136	2	126.2400	0.018	2	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]H){2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	127.3843	0.694	3	127.3843	0.482	3	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]B)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]N[5a]H)(H){1|Fe<10>,1|B<4>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(N[5a]N[5a]B){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	127.0320	0.000	1	127.0320	0.000	1	126.3034	1.364	27	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[3x5,6]N[5]H)(N[5a]C[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[5]C[3x5,6]N[5]H)(N[5a]C[5a]C[6a])(C[5a]C[5a]H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	H(C[5a]C[5a]2)	126.3830	0.000	1	126.3830	0.000	1	126.2630	0.027	5	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]2C[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Co<5>,4|C<3>}	C[5a](C[5]C[5,6a]2C[5a])(N[5a]C[5a]Co)(C[5a]C[5a]H){1|H<1>,1|N<3>,6|C<3>}	H(C[5a]C[5a]2)	126.3800	0.020	2	126.3800	0.000	2	126.2630	0.027	5	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]2C[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){1|Pd<4>,4|C<3>}	C[5a](C[5]C[5,6a]2C[5a])(N[5a]C[5a]Pd)(C[5a]C[5a]H){1|H<1>,1|N<3>,6|C<3>}	H(C[5a]C[5a]2)	126.0860	0.054	2	126.0860	0.003	2	126.2630	0.027	5	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6,6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H)	C[5a](C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H)(C[5a]S[5a]S)	H(C[5a]C[5a]2)	C[5a](C[5a]C[6,6]C[5a])(C[5a]S[5a]H)(H){1|C<3>,1|S<2>,2|C<4>}	C[5a](C[6,6]C[6,6]C[6]2)(C[5a]C[5a]H)(C[5a]S[5a]S){1|C<3>,1|O<1>,3|H<1>,4|C<4>}	H(C[5a]C[5a]2)	122.9970	0.000	1	122.9970	0.000	1	122.9970	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]N[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	H(C[5a]C[5a]2)	126.2330	0.000	1	126.2330	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,2|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.8170	0.000	1	126.8170	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[5,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	117.0080	0.000	1	117.0080	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|H<1>,3|C<4>}	H(C[5a]C[5a]2)	126.1750	0.926	25	126.3199	0.690	46	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6,6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|H<1>,2|C<3>,2|C<4>}	H(C[5a]C[5a]2)	126.4923	0.682	21	126.3199	0.690	46	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){1|C<3>,1|C<4>,3|H<1>}	H(C[5a]C[5a]2)	126.4974	0.471	17	126.4731	0.255	21	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.7013	0.285	3	126.4731	0.255	21	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5a](C[6]C[6]O[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	125.3750	0.000	1	126.4731	0.255	21	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H)	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]H)(H){1|C<4>,1|N<4>,2|H<1>}	C[5a](C[6]N[6,6]C[6]H)(C[5a]C[5a]H)(C[5a]O[5a]H){3|C<4>,4|H<1>}	H(C[5a]C[5a]2)	125.9325	0.678	2	125.9325	0.460	2	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[6]C[6,6a]C[5a]C[6])(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<4>,3|C<3>}	C[5a](C[6]C[6,6a]C[5a]C[6])(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|O<1>,5|C<3>}	H(C[5a]C[5a]2)	122.6645	0.146	2	122.6645	0.021	2	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H)	C[5a](C[6]C[6,6a]C[6]O)(C[5a]C[5a]H)(C[5a]S[5a]C)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]C)(H){1|C<3>,1|O<2>,2|C<4>}	C[5a](C[6]C[6,6a]C[6]O)(C[5a]C[5a]H)(C[5a]S[5a]C){1|C<4>,1|O<2>,4|C<3>}	H(C[5a]C[5a]2)	122.9087	0.214	4	122.9087	0.046	4	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[5,5,6]C[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){2|C<4>,2|H<1>}	C[5a](C[6]C[5,5,6]C[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]2)	123.7560	0.000	1	123.7560	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]S[5a]H){1|N<3>,2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	123.3920	0.000	1	123.3920	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H)	C[5a](C[6]C[6a]C[6]N[6])(C[5a]C[5a]H)(C[5a]S[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]C[6])(C[5a]S[5a]H)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C[5a](C[6]C[6a]C[6]N[6])(C[5a]C[5a]H)(C[5a]S[5a]H){4|C<3>,4|H<1>}	H(C[5a]C[5a]2)	123.2330	0.000	1	123.2330	0.000	1	125.8755	2.581	81	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|H<1>,3|C<4>}	C[5a](C[6]C[5,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,1|O<2>,2|H<1>,4|C<4>}	H(C[5a]C[5a]2)	126.0660	0.000	1	126.0660	0.000	1	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[6]C[5]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|N<2>,2|C<3>,2|C<4>,5|H<1>}	H(C[5a]C[5a]2)	125.4270	0.000	1	125.4270	0.000	1	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<4>,2|C<3>,2|H<1>}	C[5a](C[6]C[5a,6]C[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,3|C<3>,3|H<1>}	H(C[5a]C[5a]2)	126.1540	0.000	1	126.1540	0.000	1	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|H<1>,3|C<4>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]2)	125.9575	0.029	2	125.9518	0.000	4	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,2|C<4>,2|H<1>}	C[5a](C[6]C[5a]C[6]2)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,2|C<3>,6|H<1>}	H(C[5a]C[5a]2)	125.9460	0.014	2	125.9518	0.000	4	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5a](C[6]C[6]N[6]C)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	H(C[5a]C[5a]2)	126.1660	0.000	1	126.1660	0.000	1	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	H(C[5a]C[5a]2)	123.0790	0.000	1	125.3300	3.804	3	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	H(C[5a]C[5a]2)	126.4555	0.083	2	125.3300	3.804	3	125.7827	0.883	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Co)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Co<4>,1|C<3>,3|C<4>}	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Co)(C[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.2232	0.190	6	126.2232	0.036	6	126.1966	0.030	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Cu<4>,1|C<3>,3|C<4>}	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.2138	0.121	6	126.2138	0.015	6	126.1966	0.030	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[6]-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Fe)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){1|Fe<4>,1|C<3>,3|C<4>}	C[5a](C[6]C[5a]C[6]2)(N[5a]C[5a]Fe)(C[5a]C[5a]H){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	H(C[5a]C[5a]2)	126.1636	0.205	8	126.1636	0.042	8	126.1966	0.030	20	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li2)(CC[5a]C[6a])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<5>,1|C<3>}	C[5a](N[5a]C[5a]Li2)(CC[5a]C[6a])(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.3558	0.211	6	126.3558	0.044	6	126.3558	0.044	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Zn2)(C[5]C[5]N[5])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(H){2|Zn<4>,1|C<4>,1|H<1>,1|N<3>}	C[5a](N[5a]C[5a]Zn2)(C[5]C[5]N[5])(C[5a]C[5a]H){2|C<4>,4|H<1>}	H(C[5a]C[5a]2)	126.7940	0.000	1	126.7940	0.000	1	126.7940	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:C-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|H<1>}	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CHN){2|H<1>}	H(C[5a]C[5a]2)	126.8920	0.000	1	126.8920	0.000	1	126.8920	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[6]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H)	C[5a](N[5a]C[5a]Cu2)(C[6]C[6]N[6])(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(H){2|Cu<5>,1|N<3>,2|C<3>}	C[5a](N[5a]C[5a]Cu2)(C[6]C[6]N[6])(C[5a]C[5a]H){2|H<1>,3|C<3>}	H(C[5a]C[5a]2)	126.4155	0.521	2	126.4155	0.272	2	126.4155	0.272	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	P-4:N[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H)	C[5a](PC[5a]C[6a]O)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(H){1|Ni<4>,1|C<3>}	C[5a](PC[5a]C[6a]O)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(C[5a]C[5a]2)	126.7130	0.117	4	126.7130	0.014	4	126.7130	0.014	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	P[5]-4:C[5a]-3:N[5a]-3:	C[5a]-3:	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H)	C[5a](P[5]C[5]2Pd)(C[5a]C[5a]H)(N[5a]C[5a]N)	H(C[5a]C[5a]2)	C[5a](C[5a]N[5a]P[5])(C[5a]C[5a]H)(H){1|Pd<4>,1|H<1>,1|N<4>,2|C<3>}	C[5a](P[5]C[5]2Pd)(C[5a]C[5a]H)(N[5a]C[5a]N){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]2)	126.0710	0.000	2	126.0710	0.000	2	126.0710	0.000	2	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H)	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(H){2|H<1>}	C[5a](CC[5a]C[6a]C)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>}	H(C[5a]C[5a]N[5a])	125.1448	0.266	4	125.1448	0.070	4	125.1448	0.070	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5,5]C[3,5,5]C[3x5]H)(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H){1|H<1>,2|C<3>,2|C<4>}	C[5a](C[5,5]C[3,5,5]C[3x5]H)(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,4|C<4>}	H(C[5a]C[5a]N[5a])	123.7990	0.000	1	123.7990	0.000	1	124.7705	0.228	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H)	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]C)(H){2|C<4>,3|C<3>}	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<3>,3|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9860	0.000	1	124.9860	0.000	1	124.7705	0.228	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){2|N<3>,4|H<1>,5|C<3>}	H(C[5a]C[5a]N[5a])	124.9810	0.000	1	124.9595	0.003	4	124.7705	0.228	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|O<2>,2|N<3>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.9300	0.064	2	124.9595	0.003	4	124.7705	0.228	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,5]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,5])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5,5]C[5,6a]C[5,5]C[5])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,2|N<3>,4|C<3>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.9970	0.000	1	124.9595	0.003	4	124.7705	0.228	6	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,6]C[5,6a]C[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|C<4>,4|C<3>}	C[5a](C[5,6]C[5,6a]C[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<2>,1|N<3>,4|C<3>,4|H<1>}	H(C[5a]C[5a]N[5a])	124.9140	0.000	1	124.9205	0.000	2	124.9813	0.005	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,6]C[5,6a]C[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){2|C<4>,3|C<3>}	C[5a](C[5,6]C[5,6a]C[5,6]C[6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,2|N<3>,4|C<3>,5|H<1>}	H(C[5a]C[5a]N[5a])	124.9270	0.000	1	124.9205	0.000	2	124.9813	0.005	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,6]C[5,6a]C[5a,6]N[5,6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5,6]C[5,6a]C[5a,6]N[5,6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,1|N<3>,2|H<1>,6|C<3>}	H(C[5a]C[5a]N[5a])	125.0310	0.000	1	125.0310	0.000	1	124.9813	0.005	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5,6]-4:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H)	C[5a](C[5,6]C[5,6a]C[6,6a]N[5,6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a,6a]C[5,6])(N[5a]C[5a,6a]H)(H){1|N<3>,4|C<3>}	C[5a](C[5,6]C[5,6a]C[6,6a]N[5,6])(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|C<4>,2|H<1>,7|C<3>}	H(C[5a]C[5a]N[5a])	125.0530	0.000	1	125.0530	0.000	1	124.9813	0.005	4	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	H(C[5a]C[5a]N[5a])	125.6090	0.000	1	125.6090	0.000	1	125.9489	0.049	7	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H)	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]H)(H){1|O<2>,2|C<3>,2|H<1>}	C[5a](C[5]C[5,6a]C[5]O)(C[5a]C[5a]H)(C[5a]N[5a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	H(C[5a]C[5a]N[5a])	125.7070	0.000	1	125.7070	0.000	1	125.9489	0.049	7	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H)	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(H){1|Fe<10>,1|H<1>,2|C<4>}	C[5a](C[5]C[5]2Fe)(C[5a]N[5a]H)2{2|C<3>,3|C<4>}	H(C[5a]C[5a]N[5a])	126.0652	0.113	5	126.0652	0.013	5	125.9489	0.049	7	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[6]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H)	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5a]C[6])(N[5a]C[5a]H)(H){1|C<3>,1|N<3>,3|H<1>}	C[5a](C[6]C[6]N[6]H)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,1|O<1>,2|H<1>,2|O<2>}	H(C[5a]C[5a]N[5a])	126.2820	0.000	1	126.2820	0.000	1	126.2820	0.000	1	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>,2|H<1>}	C[5a](C[5]C[5]2Fe)(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<3>,2|C<4>,3|H<1>}	H(C[5a]C[5a]N[5a])	125.8570	0.000	1	125.8570	0.000	1	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|H<1>,2|C<4>,3|C<3>}	C[5a](C[5]C[5,5]C[5,6]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,1|N<3>,3|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.9600	0.061	3	125.9600	0.004	3	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5]C[5,5]N[5,5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,3|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	126.0935	0.009	2	126.0935	0.000	2	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|C<4>,1|H<1>,1|O<2>,5|C<3>}	H(C[5a]C[5a]N[5a])	131.8230	0.000	1	127.8767	11.816	3	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]C[6a]N[5a])(C[5a]N[5a]H){1|H<1>,3|C<4>,4|C<3>}	H(C[5a]C[5a]N[5a])	125.9035	0.521	2	127.8767	11.816	3	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:3:	3:	N[5a]-3:C[5a]-3:H-1:	C[5]-4:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H)	C[5a](C[5]C[5,5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C[5])(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C[5a](C[5]C[5,5]N[5]H)(C[5a]N[5a]C)(C[5a]N[5a]H){2|C<3>,2|C<4>,2|H<1>}	H(C[5a]C[5a]N[5a])	126.2915	0.183	2	126.2915	0.034	2	126.5579	3.103	11	126.0019	1.031	538	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Cu2)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Cu<3>,1|C<4>}	C[5a](N[5a]C[5a]Cu2)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6360	0.064	2	126.6360	0.004	2	126.6425	0.003	4	126.6425	0.003	4	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	4:3:4:	3:	C[5a]-3:C[5a]-3:H-1:	N[5a]-4:C[5a]-3:C-4:	C[5a]-3:	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H)	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CN[5]HH)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(H){2|Li<4>,1|C<4>}	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(C[5a]C[5a]2)	126.6490	0.069	2	126.6490	0.005	2	126.6425	0.003	4	126.6425	0.003	4	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	5:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<3>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|C<5>,5|B<6>,5|H<1>}	H(C[5a]C[5a]2)	123.8145	0.016	2	122.4217	2.913	6	122.4217	2.913	6	122.4217	2.913	6	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	5:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<4>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|C<5>,5|B<6>,5|H<1>}	H(C[5a]C[5a]2)	122.0940	2.237	2	122.4217	2.913	6	122.4217	2.913	6	122.4217	2.913	6	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	5:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H)	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]C[3x3,4,3x5,14x6]S[5a])(C[5a]C[5a]H)(H){1|C<5>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a]C[5a]H)(S[5a]C[5a]){2|C<5>,5|B<6>,5|H<1>}	H(C[5a]C[5a]2)	121.3565	1.788	2	122.4217	2.913	6	122.4217	2.913	6	122.4217	2.913	6	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	5:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[3x3,4,3x5,14x6]-5:C[5a,6a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H)	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[3x3,4,3x5,14x6]C[5a,6a])(N[5a]C[5a,6a]Si)(H){2|C<3>,4|B<6>}	C[5a](C[3x3,4,3x5,14x6]B[4x3,4,5x5,21x6]2B[5x3,4x5,17x6]2)(C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H){1|Si<4>,1|C<5>,2|C<3>,5|B<6>,5|H<1>}	H(C[5a]C[5a]N[5a])	123.8870	0.000	1	123.8870	0.000	1	123.8870	0.000	1	123.8870	0.000	1	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	6:3:2:	3:	C[5a]-3:C[5a,6a]-3:H-1:	B[5x3,5x5,20x6]-6:C[5a]-3:S[5a]-2:	C[5a]-3:	C[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H)	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a])	H(C[5a]C[5a,6a]C[5a])	C[5a](C[5a]B[5x3,5x5,20x6]S[5a])(C[5a,6a]C[5a,6a]C[6a])(H){1|C<6>,1|H<1>,2|C<3>,4|B<6>}	C[5a](B[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a,6a]H)(S[5a]C[5a,6a]){1|C<6>,2|C<3>,4|B<6>,5|H<1>}	H(C[5a]C[5a,6a]C[5a])	122.7142	0.359	4	122.7142	0.129	4	122.7142	0.129	4	122.7142	0.129	4	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	6:3:3:	3:	C[5a]-3:C[5a]-3:H-1:	C[5x3,5x5,20x6]-6:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H)	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]2)	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(C[5a]N[5a]H)(H){1|C<4>,1|C<6>,1|H<1>,4|B<6>}	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,5|B<6>,6|H<1>}	H(C[5a]C[5a]2)	126.4090	0.000	1	126.4090	0.000	1	126.4090	0.000	1	126.0665	0.235	2	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	6:3:3:	3:	C[5a]-3:N[5a]-3:H-1:	C[5x3,5x5,20x6]-6:C[5a]-3:C[5a]-3:	C[5a]-3:	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(N[5a]C[5a]C)(H)	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]H)(C[5a]N[5a]H)	H(C[5a]C[5a]N[5a])	C[5a](C[5a]C[5x3,5x5,20x6]C[5a])(N[5a]C[5a]C)(H){1|C<6>,2|H<1>,4|B<6>}	C[5a](C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]H)(C[5a]N[5a]H){1|C<4>,5|B<6>,6|H<1>}	H(C[5a]C[5a]N[5a])	125.7240	0.000	1	125.7240	0.000	1	125.7240	0.000	1	126.0665	0.235	2	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	3:3:1:	7:3:2:	3:	C[5a]-3:C[5a]-3:H-1:	Nb[3,3x6]-7:C[5a]-3:O[5a]-2:	C[5a]-3:	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H)	C[5a](Nb[3,3x6]N[5,6,6]3C[3]3)(C[5a]C[5a]H)(O[5a]C[5a])	H(C[5a]C[5a]2)	C[5a](C[5a]Nb[3,3x6]O[5a])(C[5a]C[5a]H)(H){1|C<4>,1|H<1>,2|C<3>,3|N<3>}	C[5a](Nb[3,3x6]N[5,6,6]3C[3]3)(C[5a]C[5a]H)(O[5a]C[5a]){3|C<3>,3|H<1>,3|N<3>,4|C<4>}	H(C[5a]C[5a]2)	125.9740	0.000	1	125.9740	0.000	1	125.9740	0.000	1	125.9740	0.000	1	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	4:3:1:	3:3:1:	3:	N[5a]-4:C[5a]-3:H-1:	C[5a,6]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a,6]FeLi)(C[5a]C[5a,6]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a,6]FeLi)(C[5a]C[5a,6]H)(H){1|C<3>,1|N<3>}	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(H){1|Fe<4>,1|Li<4>,1|C<3>,1|H<1>,1|N<3>}	H(C[5a]C[5a]N[5a])	123.6150	0.000	1	123.6150	0.000	1	123.6150	0.000	1	125.1147	4.017	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	4:3:1:	3:3:1:	3:	N[5a]-4:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Li<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	127.3910	0.000	1	127.3910	0.000	1	125.8645	4.660	2	125.1147	4.017	3	125.7130	3.029	56105	125.7175	2.971	60385
727	727	951	0:SP2_SP-NON_SP2	C[5a]	C[5a]	H	4:3:1:	3:3:1:	3:	N[5a]-4:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:H-1:	C[5a]-3:	C[5a](N[5a]C[5a]Zn2)(C[5a]C[5a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H)	H(C[5a]C[5a]N[5a])	C[5a](N[5a]C[5a]Zn2)(C[5a]C[5a]H)(H){1|C<3>,1|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(H){2|Zn<4>,1|C<3>}	H(C[5a]C[5a]N[5a])	124.3380	0.000	1	124.3380	0.000	1	125.8645	4.660	2	125.1147	4.017	3	125.7130	3.029	56105	125.7175	2.971	60385