643	643	857	0:SP2_SP2_SP2	C[6a]	C[6a]	Ge[4]	3:3:3:	3:3:3:	4:4:3:	C[6a]-3:C[6a]-3:Ge[4]-3:	C[6a]-3:C[6a]-3:C[6a]-3:	N[4]-4:N[4]-4:C[6a]-3:	C[6a](C[6a]C[6a]2)2(Ge[4]N[4]2)	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]2)(C[6a]C[6a]H)	Ge[4](N[4]Ge[4]HH)2(C[6a]C[6a]2)	C[6a](C[6a]C[6a]2)2(Ge[4]N[4]2){1|Ge<3>,5|C<3>,6|H<1>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]2)(C[6a]C[6a]H){1|H<1>,2|C<4>,2|N<4>,4|C<3>}	Ge[4](N[4]Ge[4]HH)2(C[6a]C[6a]2){5|C<3>}	120.8855	2.131	2	120.8855	4.539	2	120.8855	4.539	2	120.8855	4.539	2	120.4133	4.403	6	120.4133	4.403	6
643	643	857	0:SP2_SP2_SP2	C[6a]	C[6a]	Ge[4]	3:3:3:	3:3:4:	3:3:4:	Ge[4]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	Ge[4]-3:C[6a]-3:C[4]-4:	C[6a](Ge[4]Ge[4]C[4])(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CSi2H)	Ge[4](Ge[4]C[6a]C[4])(C[6a]C[6a]2)(C[4]C[4]HH)	C[6a](Ge[4]Ge[4]C[4])(C[6a]C[6a]C)2{1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CSi2H){1|Ge<3>,1|C<3>,3|C<4>}	Ge[4](Ge[4]C[6a]C[4])(C[6a]C[6a]2)(C[4]C[4]HH){1|H<1>,2|C<4>,5|C<3>}	120.1685	2.343	2	120.1685	5.488	2	120.1685	5.488	2	120.1685	5.488	2	120.4133	4.403	6	120.4133	4.403	6
643	643	857	0:SP2_SP2_SP2	C[6a]	C[6a]	Ge[4]	3:3:3:	3:3:4:	4:3:3:	Ge[4]-3:C[6a]-3:C[6a]-3:	C[6a]-3:C[6a]-3:C-4:	C[4]-4:Ge[4]-3:C[6a]-3:	C[6a](Ge[4]Ge[4]C[4])(C[6a]C[6a]C)2	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CSi2H)	Ge[4](C[4]C[6a]C[4]H)(Ge[4]C[6a]C[4])(C[6a]C[6a]2)	C[6a](Ge[4]Ge[4]C[4])(C[6a]C[6a]C)2{1|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]Ge[4])(C[6a]C[6a]H)(CSi2H){1|Ge<3>,1|C<3>,3|C<4>}	Ge[4](C[4]C[6a]C[4]H)(Ge[4]C[6a]C[4])(C[6a]C[6a]2){2|C<4>,2|H<1>,6|C<3>}	120.1860	3.364	2	120.1860	11.319	2	120.1860	11.319	2	120.1860	11.319	2	120.4133	4.403	6	120.4133	4.403	6
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:2:4:	3:3:1:	3:3:1:1:	C[6a]-3:N[6a]-2:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SeC[6a]OO)	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(SeC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	118.5270	0.000	1	118.5270	0.000	1	118.5270	0.000	1	118.5270	0.000	1	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SeC[5a]OO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SeC[5a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[5a]C[5a]2)(C[6a]C[6a]2)(O)2	118.5385	1.056	2	118.5385	1.115	2	118.5385	1.115	2	118.4860	3.553	8	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:Br-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]Br2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Br)2	C[6a](C[6a]C[6a]H)2(SeC[6a]Br2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Br)2	118.5745	1.692	2	118.5745	2.863	2	118.5745	2.863	2	118.4860	3.553	8	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Cl-1:Cl-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl2)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]H)2(SeC[6a]Cl2){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)2	119.0615	4.154	2	119.0615	17.258	2	119.0615	17.258	2	118.4860	3.553	8	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:3:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SeC[6a]OO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	C[6a](C[6a]C[6a]H)2(SeC[6a]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(O)2	117.7695	1.388	2	117.7695	1.927	2	117.7695	1.927	2	118.4860	3.553	8	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SeCOO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(CCHH)(O)2	C[6a](C[6a]C[6a]H)2(SeCOO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(CCHH)(O)2	118.8966	1.459	16	118.8966	2.128	16	118.8966	2.128	16	118.8751	1.973	18	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:1:	3:4:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[6a](C[6a]C[6a]H)2(SeC[5]OO)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[6a](C[6a]C[6a]H)2(SeC[5]OO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,2|H<1>}	Se(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	118.7025	1.251	2	118.7025	1.565	2	118.7025	1.565	2	118.8751	1.973	18	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:3:4:	3:3:4:	3:3:1:1:	C[6a]-3:C[6a]-3:Se-4:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:F-1:F-1:	C[6a](C[6a]C[6a]C)2(SeC[6a]FF)	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3)	Se(C[6a]C[6a]2)2(F)2	C[6a](C[6a]C[6a]C)2(SeC[6a]FF){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Se)(C[6a]C[6a]H)(CH3){1|C<3>,2|C<4>}	Se(C[6a]C[6a]2)2(F)2	118.9880	5.286	8	118.9880	27.946	8	118.9880	27.946	8	118.9880	27.946	8	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:4:2:	3:3:1:	3:3:1:1:	C[6a]-3:Se-4:N[6a]-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Br-1:Br-1:	C[6a](C[6a]C[6a]H)(SeC[6a]Br2)(N[6a]C[6a])	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Br)2	C[6a](C[6a]C[6a]H)(SeC[6a]Br2)(N[6a]C[6a]){1|Se<2>,1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Br)2	121.8260	0.000	1	121.8260	0.000	1	121.8260	0.000	1	120.1115	5.879	2	118.8728	7.345	37	118.8728	7.345	37
643	643	861	0:SP2_SP2_SP3	C[6a]	C[6a]	Se	3:4:2:	3:3:1:	3:3:1:1:	C[6a]-3:Se-4:N[6a]-2:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:C[6a]-3:Cl-1:Cl-1:	C[6a](C[6a]C[6a]H)(SeC[6a]Cl2)(N[6a]C[6a])	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H)	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)2	C[6a](C[6a]C[6a]H)(SeC[6a]Cl2)(N[6a]C[6a]){1|Se<3>,1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]Se)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>}	Se(C[6a]C[6a]N[6a])(C[6a]C[6a]2)(Cl)2	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	120.1115	5.879	2	118.8728	7.345	37	118.8728	7.345	37
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6,6a]-3:O[6a]-2:O-1:	C[5,3x6]-4:C[6,6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O)	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6,6,6a]O[6a])	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O){1|H<1>,1|P<3>,2|C<3>,2|C<4>}	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O){2|Si<4>,2|P<3>,3|C<3>,3|H<1>}	O(C[6a]C[6,6,6a]O[6a])	127.7310	0.000	1	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6,6a]-3:O[6a]-2:O-1:	C[5,3x6]-4:C[6,6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O)	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6,6,6a]O[6a])	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O){1|H<1>,1|P<4>,2|C<3>,2|C<4>}	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O){1|Au<2>,2|Si<4>,2|P<3>,3|C<3>,3|H<1>}	O(C[6a]C[6,6,6a]O[6a])	127.2160	0.000	1	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6,6a]-3:O[6a]-2:O-1:	C[5,3x6]-4:C[6,6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O)	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6,6,6a]O[6a])	C[6a](C[6,6,6a]C[6,6,6a]C[5,3x6])(O[6a]C[6a])(O){1|H<1>,1|P<4>,2|C<3>,2|C<4>}	C[6,6,6a](C[5,3x6]P[5,6,6]C[5,6]C[6])(C[6,6,6a]C[3,6,6]C[6a])(C[6a]O[6a]O){1|Cu<3>,2|Si<4>,2|P<3>,3|C<3>,3|H<1>}	O(C[6a]C[6,6,6a]O[6a])	128.0790	0.522	2	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	127.7763	0.257	4	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6])(O[6a]C[6,6a])(O)	C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]O[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a,6a]C[6])(O[6a]C[6,6a])(O){1|H<1>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]O[6a]O)(C[6]C[6]H){1|Ru<8>,1|C<4>,2|C<3>,2|O<2>}	O(C[6a]C[6,6a]O[6a])	125.7480	0.610	2	125.7480	0.372	2	125.7480	0.372	2	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]2)(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a,6a]C[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]2)(O[6a]C[6a,6a])(O){1|C<4>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a,6a]C[6])(C[6a]O[6a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	127.4160	0.000	1	127.4160	0.000	1	127.2197	0.036	3	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]2)(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]2)(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	127.1215	0.118	2	127.1215	0.014	2	127.2197	0.036	3	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6]N[5,6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6]N[5,6]H)(C[6a]O[6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	126.8210	0.000	1	126.8210	0.000	1	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6a]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6a]C[6a])(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6,6a]O[6a])	126.3335	0.422	4	126.3335	0.178	4	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6])(C[6a]O[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	126.3260	0.000	1	126.3260	0.000	1	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]H)(C[6a]O[6a]O){1|C<3>,1|H<1>,2|C<4>}	O(C[6a]C[6,6a]O[6a])	127.0705	0.111	2	127.0705	0.012	2	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]O)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]O)(C[6a]O[6a]O){1|C<3>,1|H<1>,3|C<4>}	O(C[6a]C[6,6a]O[6a])	127.5410	0.000	1	127.5410	0.000	1	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]C[6,6]O)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C[6,6a](C[6,6a]N[5,6]C[6a])(C[6]C[6,6]O)(C[6a]O[6a]O){1|C<3>,2|H<1>,3|C<4>}	O(C[6a]C[6,6a]O[6a])	129.5840	0.000	1	129.5840	0.000	1	126.9747	1.087	10	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]B[6a])(O)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]O[6a]O)(C[6]N[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]B[6a])(O){1|C<3>,1|H<1>,1|N<3>,3|O<2>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]O[6a]O)(C[6]N[6]H){1|B<4>,1|C<4>,2|C<3>}	O(C[6a]C[6,6a]O[6a])	122.6250	0.000	1	122.6250	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[6,6])(C[6a]O[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]C[6,6])(C[6a]O[6a]O)(C[6]C[6]H){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	124.9680	0.000	1	124.9680	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O)(C[6]N[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O)(C[6]N[6]H){2|C<3>,2|C<4>}	O(C[6a]C[6,6a]O[6a])	127.2550	0.000	1	127.2550	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]C)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]C){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6,6a]O[6a])	127.1580	0.000	1	127.1580	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]H){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6,6a]O[6a])	126.0420	0.000	1	126.0420	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]C)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]C){2|C<3>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	127.6470	0.000	1	127.6470	0.000	1	125.9492	3.614	6	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[5,6])(C[6a]O[6a]O)(N[6]C[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O){1|H<1>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]C[5,6])(C[6a]O[6a]O)(N[6]C[6]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	124.1987	0.322	3	124.1987	0.104	3	123.9487	0.104	7	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[6,6])(C[6a]O[6a]O)(N[6]C[6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O){1|H<1>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]C[6,6])(C[6a]O[6a]O)(N[6]C[6]H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	123.7363	0.204	3	123.7363	0.042	3	123.9487	0.104	7	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]O[6a]O)(N[6]C[6,6]H)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]N[6])(O[6a]C[6a,6a])(O){1|H<1>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]O[6a]O)(N[6]C[6,6]H){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	123.8360	0.000	1	123.8360	0.000	1	123.9487	0.104	7	125.9371	2.680	28	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[5,6])(C[6a]O[6a]O)(C[6]O[6]CH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]C[5,6])(C[6a]O[6a]O)(C[6]O[6]CH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6,6a]O[6a])	124.9757	0.251	3	124.9757	0.063	3	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]C[6,6a])(C[6a]O[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]C[6,6a])(C[6a]O[6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.8560	0.000	1	125.8560	0.000	1	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CC)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CC){1|C<2>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	124.6205	0.483	2	125.8341	0.666	8	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CC)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|O<2>,2|C<3>,3|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CC){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	126.2387	0.317	6	125.8341	0.666	8	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CH){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	124.9820	0.000	1	124.9190	0.008	2	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]CH){4|C<3>}	O(C[6a]C[6,6a]O[6a])	124.8560	0.000	1	124.9190	0.008	2	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	125.1480	0.000	1	125.1717	0.001	3	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6,6a]O[6a])	125.1835	0.025	2	125.1717	0.001	3	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH){1|C<3>,1|H<1>,3|C<4>}	O(C[6a]C[6,6a]O[6a])	126.4350	0.030	2	126.4287	0.001	3	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:3:4:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6a]O[6a]O)(C[6]C[6]HH){1|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	126.4160	0.000	1	126.4287	0.001	3	125.6047	0.527	20	125.6047	0.527	20	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[5,6]C[5,6]N[5]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]C[6a,6a]N[6])(C[5,6]C[5,6]N[5]H)(C[6a]O[6a]O){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	O(C[6a]C[6,6a]O[6a])	125.7100	0.000	1	125.7100	0.000	1	125.5945	0.027	2	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]O[6a]O){2|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6,6a]O[6a])	125.4790	0.000	1	125.4790	0.000	1	125.5945	0.027	2	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]2H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]2H)(C[6a]O[6a]O){2|C<3>,3|C<4>,3|H<1>}	O(C[6a]C[6,6a]O[6a])	126.0400	0.123	2	126.0400	0.015	2	126.4567	0.529	6	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]O[6a]O){2|C<3>,2|C<4>,4|H<1>}	O(C[6a]C[6,6a]O[6a])	126.5220	0.000	1	126.6650	0.704	4	126.4567	0.529	6	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]O[6a]O){2|C<3>,3|C<4>,3|H<1>}	O(C[6a]C[6,6a]O[6a])	126.7127	1.021	3	126.6650	0.704	4	126.4567	0.529	6	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[3,6]CH)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[3,6]CH)(C[6a]O[6a]O){1|C<2>,1|C<4>,1|N<3>,2|C<3>}	O(C[6a]C[6,6a]O[6a])	126.2290	0.000	1	126.2290	0.000	1	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[3,6]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[3,6]C[6a]H)(C[6a]O[6a]O){1|C<2>,1|C<4>,1|N<3>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.5365	0.285	2	125.5365	0.081	2	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]C[6a]H)(C[6a]O[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.3635	0.199	2	125.3635	0.039	2	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]HH)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]HH)(C[6a]O[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6,6a]O[6a])	124.9670	0.000	1	124.9670	0.000	1	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5a]C[6]H)(C[6a]O[6a]O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	125.8770	0.000	1	125.5617	0.093	3	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5a]C[6]H)(C[6a]O[6a]O){1|S<2>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.4040	0.191	2	125.5617	0.093	3	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6]C[6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.5470	0.013	2	125.5470	0.000	2	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6a]HH)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6a]HH)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.2315	0.071	2	125.2315	0.005	2	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.1200	0.421	2	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.3276	0.371	12	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|H<1>,1|N<3>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	124.5482	0.816	4	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|C<2>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.2938	0.217	4	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.3950	0.730	2	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|N<3>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.4882	0.263	4	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6,6a]O[6a])	125.0145	0.271	4	125.1981	0.235	32	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[5,6]HH)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[5,6]HH)(C[6a]O[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	126.3550	0.045	2	126.3550	0.002	2	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]HH)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6,6]HH)(C[6a]O[6a]O){1|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6,6a]O[6a])	126.3540	0.000	1	126.3540	0.000	1	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	3:4:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]O[6a]O){1|C<2>,1|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	126.1810	0.000	1	126.1810	0.000	1	125.3637	0.276	49	125.4869	0.399	57	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[3x6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[3x6])(O[6a]C[6a,6a])(O)	C[6,6a](C[3x6]C[4x6]C[6,6]C)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[3x6])(O[6a]C[6a,6a])(O){1|O<2>,2|C<3>,3|C<4>}	C[6,6a](C[3x6]C[4x6]C[6,6]C)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){2|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6,6a]O[6a])	126.1450	0.059	2	126.1450	0.004	2	126.1450	0.004	2	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	C[6,6a](C[5,6]C[5,6]N[5,5]H)(C[6,6a]C[6a,6a]N[6])(C[6a]O[6a]O){1|H<1>,1|S<4>,2|C<3>,4|C<4>}	O(C[6a]C[6,6a]O[6a])	125.3230	0.000	1	125.3230	0.000	1	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|O<2>,5|C<3>}	C[6,6a](C[5,6]C[5,6a]C[5]C[6])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|C<2>,1|N<3>,1|O<1>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	124.1000	0.229	2	124.1000	0.052	2	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[5,6]C[5,6a]C[6,6]C[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|C<4>,1|O<2>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6]C[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.0830	0.550	6	125.0830	0.303	6	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|O<2>,5|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]C[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|N<3>,1|O<1>,6|C<3>}	O(C[6a]C[6,6a]O[6a])	124.4216	0.566	8	124.4216	0.321	8	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[5,6]C[5,6a]C[6,6a]S[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a,6a])(O){1|O<2>,1|S<2>,4|C<3>}	C[6,6a](C[5,6]C[5,6a]C[6,6a]S[5])(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){7|C<3>}	O(C[6a]C[6,6a]O[6a])	125.6540	0.000	1	125.6540	0.000	1	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	O(C[6a]C[6,6a]O[6a])	125.9020	0.000	1	125.9600	0.202	3	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[6a]C[6,6a]O[6a])	125.5420	0.000	1	125.9600	0.202	3	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(O[6a]C[6a])(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O){2|C<3>,2|C<4>,4|H<1>}	O(C[6a]C[6,6a]O[6a])	126.4360	0.000	1	125.9600	0.202	3	124.9013	0.582	21	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[5a,6]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[5a,6]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	127.2200	0.000	1	127.2200	0.000	1	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|C<2>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.3160	0.000	1	125.4417	0.095	13	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.2030	0.282	3	125.4417	0.095	13	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.4433	0.288	3	125.4417	0.095	13	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	125.7943	0.193	3	125.4417	0.095	13	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a,6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6a,6a]O[6])(C[6a]O[6a]O){3|C<4>,4|C<3>}	O(C[6a]C[6,6a]O[6a])	125.3680	0.282	3	125.4417	0.095	13	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a])(O)	C[6,6a](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(O[6a]C[6a])(O){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C[6,6a](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6,6a]O[6a])	127.1780	0.000	1	127.1780	0.000	1	125.6760	0.463	15	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:2:1:	4:3:3:	3:	C[6,6a]-3:O[6a]-2:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O)	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O)	O(C[6a]C[6,6a]O[6a])	C[6a](C[6,6a]C[6,6a]C[6])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]C[6a]O[6])(C[6a]O[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6,6a]O[6a])	126.1790	0.120	3	126.1790	0.014	3	126.1790	0.014	3	125.3389	0.683	41	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])2(O)	C[6,6a](C[6,6a]S[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6])	O(C[6a]C[6,6a]2)	C[6a](C[6,6a]C[6,6a]C[6])2(O){1|C<3>,1|S<2>,3|C<2>}	C[6,6a](C[6,6a]S[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6]){1|Br<1>,1|C<3>,2|C<2>}	O(C[6a]C[6,6a]2)	118.0250	0.000	1	120.1710	9.211	2	120.1710	9.211	2	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])2(O)	C[6,6a](C[6,6a]S[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6])	O(C[6a]C[6,6a]2)	C[6a](C[6,6a]C[6,6a]C[6])2(O){1|C<3>,1|S<2>,3|C<2>}	C[6,6a](C[6,6a]S[6a]C[6])(C[6a]C[6,6a]O)(C[6]C[6]){1|C<3>,2|C<2>}	O(C[6a]C[6,6a]2)	122.3170	0.000	1	120.1710	9.211	2	120.1710	9.211	2	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(O[6]C[6])	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(O){1|O<2>,3|C<4>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(O[6]C[6]){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]C[6a])	122.1910	0.000	1	122.1910	0.000	1	122.1910	0.000	1	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6])	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	127.8655	0.346	2	127.8655	0.120	2	125.1002	4.765	6	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6a])	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<3>,1|O<1>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6a]){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	123.7175	0.505	4	123.7175	0.255	4	125.1002	4.765	6	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]C[6])(C[6a]N[6a]O)(O[6]C[6])	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]O[6])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,2|C<4>}	C[6,6a](C[6,6a]N[6a]C[6])(C[6a]N[6a]O)(O[6]C[6]){1|C<3>,1|H<1>,1|N<2>,1|O<2>,2|C<4>}	O(C[6a]C[6,6a]N[6a])	124.9920	0.000	1	124.9920	0.000	1	124.9920	0.000	1	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:O[6]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(O)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(O[6]C[6])	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(O){1|C<4>,2|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(O[6]C[6]){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	121.7950	0.000	1	121.7950	0.000	1	121.7950	0.000	1	123.6292	7.723	11	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|O<1>,3|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]O)(C[6]C[6]O){2|H<1>,4|C<3>}	O(C[6a]C[6,6a]C[6a])	121.1880	0.000	1	121.1880	0.000	1	121.1880	0.000	1	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6]C[5a,6]O)(C[6a]C[6a]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6]C[5a,6]O)(C[6a]C[6a]O){1|H<1>,1|O<1>,3|C<3>}	O(C[6a]C[6,6a]C[6a])	123.4510	0.000	1	123.4510	0.000	1	123.4510	0.000	1	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]N)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]N){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])	123.3760	0.000	1	123.3760	0.000	1	122.5732	1.790	5	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]H){2|C<3>,3|H<1>}	O(C[6a]C[6,6a]C[6a])	122.5880	0.283	2	122.5880	0.080	2	122.5732	1.790	5	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]O){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])	123.9020	0.000	1	123.9020	0.000	1	122.5732	1.790	5	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]P)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]P)(O){2|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]C[6a]O)(C[6]C[6]H){1|O<1>,1|P<3>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]C[6a])	120.4120	0.000	1	120.4120	0.000	1	122.5732	1.790	5	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6,6a]-3:O-1:	N[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]N[6,6a]C[6])(N[6,6a]C[6,6a]C[6])(O)	C[6,6a](N[6,6a]C[6a]C[6])(C[6a]N[6,6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]N[6,6a])	C[6a](C[6,6a]N[6,6a]C[6])(N[6,6a]C[6,6a]C[6])(O){2|H<1>,5|C<3>}	C[6,6a](N[6,6a]C[6a]C[6])(C[6a]N[6,6a]O)(C[6]C[6]H){3|C<3>,3|H<1>}	O(C[6a]C[6,6a]N[6,6a])	123.1040	0.000	1	123.1040	0.000	1	123.1040	0.000	1	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6,6a]N[6,6a]N[6,6])(C[6a]N[6a]O)(C[6]N[6]S)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6,6a]C[6])(N[6a]C[6a]C)(O){2|S<1>,3|N<3>}	C[6,6a](C[6,6,6a]N[6,6a]N[6,6])(C[6a]N[6a]O)(C[6]N[6]S){2|C<3>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	126.7170	0.000	1	126.7170	0.000	1	126.7170	0.000	1	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]2)(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[5,6,6]C[6a,6a])(C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]2)(N[6a]C[6a,6a]C)(O){1|C<4>,4|C<3>}	C[6,6a](C[6,6a]C[5,6,6]C[6a,6a])(C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O){2|H<1>,3|C<4>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	123.3840	0.000	1	123.3840	0.000	1	125.0205	5.356	2	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]2)(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]2)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){2|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	126.6570	0.000	1	126.6570	0.000	1	125.0205	5.356	2	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6,6]H)(C[6a]N[6a]O){2|C<3>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	122.5140	0.000	1	122.5140	0.000	1	123.3660	1.452	2	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	124.2180	0.000	1	124.2180	0.000	1	123.3660	1.452	2	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]H)(O)	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]N[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6,6a](C[6,6a]C[6a,6a]C[6])(C[6a]N[6a]O)(C[6]C[6]H){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	123.5590	0.000	1	123.5590	0.000	1	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]Cl)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O){1|Cl<1>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]Cl){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	127.7190	0.000	1	127.7190	0.000	1	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,2|O<1>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]O){1|C<2>,2|C<3>,2|C<4>}	O(C[6a]C[6,6a]N[6a])	125.8680	0.000	1	125.8680	0.000	1	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C[6])(O)	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]O[6]C)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C[6])(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>,2|O<2>}	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]O[6]C){1|B<4>,1|C<3>,2|C<4>}	O(C[6a]C[6,6a]N[6a])	124.5650	0.000	1	124.5650	0.000	1	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]C[6])(C[6a]N[6a]O)(C[6]N[6]N)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|O<1>,3|N<3>}	C[6,6a](C[6,6a]N[6a]C[6])(C[6a]N[6a]O)(C[6]N[6]N){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6,6a]N[6a])	125.1210	0.000	2	125.1210	0.000	2	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]N[6]N)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|N<2>,1|O<1>,3|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]N[6]N){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	126.5510	0.000	1	126.5510	0.000	1	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H){1|Cd<6>,1|C<3>,1|N<2>,1|O<2>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	123.0030	0.000	1	123.2233	0.121	4	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H){1|Mn<6>,1|C<3>,1|N<2>,1|O<2>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	123.0895	0.203	2	123.2233	0.121	4	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O)	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6,6a](C[6,6a]C[6a]N[6])(C[6a]N[6a]O)(C[6]C[6]H){1|Pb<4>,1|C<3>,1|N<2>,1|O<2>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	123.7110	0.000	1	123.2233	0.121	4	124.6725	2.466	11	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]C)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]C){1|C<3>,2|H<1>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	125.8585	0.315	2	125.8585	0.099	2	125.2865	1.294	6	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6]Re)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]C)(O){1|Re<6>,1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6]Re){2|C<4>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	124.3620	0.000	1	124.3620	0.000	1	125.2865	1.294	6	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){1|C<3>,2|C<4>,3|H<1>}	O(C[6a]C[6,6a]N[6a])	125.3600	0.000	1	124.4745	1.568	2	125.2865	1.294	6	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6,6]H){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	123.5890	0.000	1	124.4745	1.568	2	125.2865	1.294	6	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6]Pd)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]N[6])(N[6a]C[6a]H)(O){1|Pd<4>,1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(N[6]C[6]Pd){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6,6a]N[6a])	126.6910	0.000	1	126.6910	0.000	1	125.2865	1.294	6	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[5,6]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[5,6]O){2|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	124.3910	0.000	1	124.3910	0.000	1	124.0198	0.864	4	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]C)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]C){2|C<3>,2|C<4>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	124.1190	0.000	1	124.1190	0.000	1	124.0198	0.864	4	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]H){1|C<4>,2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	122.7040	0.000	1	122.7040	0.000	1	124.0198	0.864	4	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6a]C[6])	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]O[6a]N[6])(C[6a]C[6a,6a]O)(C[6]C[6a]C[6]){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	124.8650	0.000	1	124.8650	0.000	1	124.0198	0.864	4	124.2145	2.742	34	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:S[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]S[6])2(O)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO)	O(C[6a]C[6,6a]2)	C[6a](C[6,6a]C[6,6a]S[6])2(O){1|O<2>,2|C<3>,2|N<3>,4|O<1>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)(S[6]N[6]OO){1|C<4>,1|S<4>,3|C<3>}	O(C[6a]C[6,6a]2)	123.8335	0.244	2	123.8335	0.060	2	123.8335	0.060	2	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[5,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[5,6a]C[5,6a]C[5])(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[5,6a]O)(C[6]O[6]HH)	O(C[6a]C[6,6a]N[5,6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[5,6a]C[5,6a]C[5])(O){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[5,6a]O)(C[6]O[6]HH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(C[6a]C[6,6a]N[5,6a])	124.8700	0.000	1	125.7015	0.535	4	125.7015	0.535	4	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[5,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[5,6a]C[5,6a]C[5])(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[5,6a]O)(C[6]O[6]HH)	O(C[6a]C[6,6a]N[5,6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6a]N[5,6a]O)(C[6]O[6]HH){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(C[6a]C[6,6a]N[5,6a])	125.9787	0.584	3	125.7015	0.535	4	125.7015	0.535	4	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O)(C[6]O[6]HH)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O){1|O<2>,2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O)(C[6]O[6]HH){1|C<4>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	125.0125	0.350	2	124.5085	0.206	6	124.4298	0.201	9	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O)	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O)(C[6]O[6]HH)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O){1|O<2>,2|H<1>,5|C<3>}	C[6,6a](C[6,6a]C[6,6a]C[6a])(C[6a]N[6a]O)(C[6]O[6]HH){5|C<3>}	O(C[6a]C[6,6a]N[6a])	124.2565	0.221	4	124.5085	0.206	6	124.4298	0.201	9	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]O[6]CH)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6a]N[6a]O)(C[6]O[6]CH){1|C<3>,1|H<1>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	124.6510	0.000	1	124.6510	0.000	1	124.4298	0.201	9	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]C[6]CH)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]C[6]CH){2|C<4>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	123.7280	0.000	1	123.7280	0.000	1	124.4298	0.201	9	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]C[6]HH)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	C[6,6a](C[6,6a]N[6a]O[6])(C[6a]N[6a]O)(C[6]C[6]HH){1|C<3>,1|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	124.4380	0.000	1	124.4380	0.000	1	124.4298	0.201	9	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]N[6]CC)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6]N[6]CC){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	123.7745	0.202	2	123.7745	0.041	2	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(C[6]O[6]HO)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|H<1>,3|C<3>,3|O<2>}	C[6,6a](C[6,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(C[6]O[6]HO){4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	123.8240	0.000	1	123.8240	0.000	1	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CH){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	122.7445	0.310	2	122.7445	0.096	2	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CO)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|C<4>,3|C<3>,3|O<2>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]CO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.3740	0.000	1	122.3740	0.000	1	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HO)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,2|C<3>,2|C<4>,3|O<2>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.2820	0.000	1	121.9087	0.322	3	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HO)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]C[6]HO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.2220	0.233	2	121.9087	0.322	3	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]O[6]HH)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)(C[6]O[6]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.3840	0.000	1	122.3840	0.000	1	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]O[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6,6a](C[6,6a]O[6a]O[6])(C[6a]C[6a,6a]O)(C[6]C[6]HH){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	123.1335	0.025	2	123.1335	0.001	2	122.8011	0.609	12	123.8501	1.535	27	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:C[6a,6a]-3:O-1:	C[6,6a,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6,6])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6,6a](C[6,6a,6a]C[6a,6a]N[6,6a])(C[6,6]C[6,6a]C[6,6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6,6a]C[6,6a,6a]C[6,6])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a,6a]C[6a,6a]N[6,6a])(C[6,6]C[6,6a]C[6,6]H)(C[6a]C[6a,6a]O){1|N<2>,2|C<4>,6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	120.5770	0.000	1	120.5770	0.000	1	120.5770	0.000	1	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[4,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[4,6])(C[6a]C[6a]C)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[4,6]C[4,6]2H)(C[6a]C[6a]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[4,6])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,4|C<4>}	C[6,6a](C[6,6a]O[6a]C[6])(C[4,6]C[4,6]2H)(C[6a]C[6a]O){2|H<1>,3|C<3>,4|C<4>}	O(C[6a]C[6,6a]C[6a])	121.5625	0.006	2	121.5625	0.000	2	121.5625	0.000	2	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6a]O[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|O<2>,2|C<4>,3|H<1>}	C[6,6a](C[6,6a]O[6a]C[6])(C[6]C[6,6]HH)(C[6a]C[6a]O){1|C<3>,2|C<4>,4|H<1>}	O(C[6a]C[6,6a]C[6a])	122.1300	0.000	1	122.1300	0.000	1	122.5369	0.088	9	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(O)	C[6,6a](C[6,6a]S[6a]C[6])(C[6]C[5,6]CH)(C[6a]C[6a]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(O){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[6,6a](C[6,6a]S[6a]C[6])(C[6]C[5,6]CH)(C[6a]C[6a]O){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	O(C[6a]C[6,6a]C[6a])	122.5877	0.271	8	122.5877	0.074	8	122.5369	0.088	9	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	122.0910	0.057	2	122.1492	0.010	4	122.1492	0.010	4	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[5,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[5,6]C[5,6]C[5]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,3|C<4>,3|H<1>}	O(C[6a]C[6,6a]N[6a])	122.2075	0.117	2	122.1492	0.010	4	122.1492	0.010	4	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]N[6a]O){1|Cl<1>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	121.8770	0.611	4	121.9143	0.232	6	121.9143	0.232	6	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6,6]C[6,6]C[6]H)(C[6a]N[6a]O){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	121.9890	0.146	2	121.9143	0.232	6	121.9143	0.232	6	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]HH)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[5,6]HH)(C[6a]N[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	122.1750	0.000	1	122.1750	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,4|C<3>}	C[6,6a](C[6,6a]C[6a,6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	121.8280	0.000	1	121.8280	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O)	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	C[6,6a](C[6,6a]C[6a]C[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|C<2>,3|H<1>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	125.0700	0.000	1	125.0700	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[6,6a](C[6,6a]C[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	122.9050	0.000	1	122.9050	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[5,6]N[6a])(C[6]C[6,6a]CO)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|N<3>}	C[6,6a](C[6,6a]N[5,6]N[6a])(C[6]C[6,6a]CO)(C[6a]N[6a]O){3|C<3>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	124.8040	0.000	1	124.8040	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]C[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[6,6a](C[6,6a]N[6a]C[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O){2|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	124.0660	0.000	1	124.0660	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6a]CH)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6a]CH)(C[6a]N[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	124.9030	0.000	1	124.9030	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	123.9910	0.000	1	123.9910	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	124.9940	0.000	1	124.7020	0.171	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]N[6]H)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	124.4100	0.000	1	124.7020	0.171	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6,6a](C[6,6a]N[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	122.8470	0.000	1	123.3405	0.487	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6a]N[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6,6a]N[6a]O[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	123.8340	0.000	1	123.3405	0.487	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6]HH)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6]HH)(C[6a]N[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	124.8330	0.000	1	125.1815	0.243	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6]HH)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6,6]HH)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6,6a]N[6a])	125.5300	0.000	1	125.1815	0.243	2	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,2|N<3>}	C[6,6a](C[6,6a]N[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]N[6a]O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[6a]C[6,6a]N[6a])	125.7530	0.000	1	125.7530	0.000	1	124.1295	1.445	15	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6,6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O)	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2N[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C[6,6a](C[6,6a]C[6,6a]N[6a])(C[6,6]C[6]2N[6])(C[6a]C[6a,6a]O){2|C<4>,4|C<3>,6|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	124.0060	0.294	2	124.0060	0.087	2	124.0060	0.087	2	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]S[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|H<1>,2|S<2>,4|C<3>}	C[6,6a](C[6,6a]C[6,6a]S[6a])(C[6]C[6a]S[6]H)(C[6a]C[6a,6a]O){6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.9895	0.206	2	119.9895	0.042	2	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]N[5,6]S[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]N[5,6]S[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|C<2>,1|C<4>,5|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	120.1620	0.000	1	120.4830	0.206	2	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]N[5,6]S[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]N[5,6]S[6a])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|C<4>,6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	120.8040	0.000	1	120.4830	0.206	2	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]O[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]O[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	122.6700	0.000	1	122.6700	0.000	1	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){1|H<1>,1|N<3>,6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.9810	0.000	1	120.4567	0.231	4	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	120.1190	0.000	1	120.4567	0.231	4	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[6,6a](C[6,6a]S[6a]N[6])(C[6]C[6a]C[6]H)(C[6a]C[6a,6a]O){7|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	120.8635	0.152	2	120.4567	0.231	4	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]S[6a]S[6])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,2|H<1>,2|S<2>,3|C<3>}	C[6,6a](C[6,6a]S[6a]S[6])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.0640	0.000	1	119.4990	0.378	2	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6,6a](C[6,6a]S[6a]S[6])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,2|H<1>,2|S<2>,3|C<3>}	C[6,6a](C[6,6a]S[6a]S[6])(C[6]C[6a]N[6]H)(C[6a]C[6a,6a]O){2|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.9340	0.000	1	119.4990	0.378	2	120.4036	0.846	11	122.4202	2.675	50	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]O[6a]C[6])(C[6a]C[6a]O)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]O[6a]C[6])(C[6a]C[6a]O){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(C[6a]C[6,6a]C[6a])	120.9060	0.000	1	120.9060	0.000	1	120.9060	0.000	1	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[5,6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[5,6,6]C[6,6a])(N[6a]C[6a,6a]C)(O)	C[6,6a](C[5,6,6]C[5,6]C[6,6]O[5])(C[6,6a]C[6a,6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[5,6,6]C[6,6a])(N[6a]C[6a,6a]C)(O){2|C<3>,2|C<4>,2|O<2>}	C[6,6a](C[5,6,6]C[5,6]C[6,6]O[5])(C[6,6a]C[6a,6a]O[6])(C[6a]N[6a]O){1|Cl<1>,1|O<2>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	123.4840	0.158	2	123.4840	0.025	2	123.4840	0.025	2	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]C)(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){1|C<3>,1|N<3>,2|H<1>,5|C<4>}	O(C[6a]C[6,6a]N[6a])	124.4723	0.878	3	124.2818	0.505	5	124.2312	0.419	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]C)(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){1|C<3>,1|N<3>,3|H<1>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	123.9960	0.455	2	124.2818	0.505	5	124.2312	0.419	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]H)(O)	C[6,6a](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[5,6])(N[6a]C[6a]H)(O){1|O<1>,2|N<3>,3|C<3>}	C[6,6a](C[5,6]C[5,6a]C[5a,6]C[5])(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	123.9780	0.000	1	123.9780	0.000	1	124.2312	0.419	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){1|C<2>,3|C<3>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	124.4405	0.301	2	124.4717	0.274	6	124.4717	0.274	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){1|H<1>,3|C<4>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	123.9930	0.436	2	124.4717	0.274	6	124.4717	0.274	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O)	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6,6a](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){4|C<3>,4|C<4>}	O(C[6a]C[6,6a]N[6a])	124.9815	0.334	2	124.4717	0.274	6	124.4717	0.274	6	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O)	C[6,6a](C[6]C[5a,6]C[6a]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|N<3>,1|O<2>,4|C<3>}	C[6,6a](C[6]C[5a,6]C[6a]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){6|C<3>}	O(C[6a]C[6,6a]N[6a])	125.0330	0.000	1	125.0330	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6]C[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>,1|S<2>,2|C<3>}	C[6,6a](C[6]C[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){1|H<1>,2|C<4>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	125.5530	0.000	1	125.5530	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6]C[6,6a]C[6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6,6a](C[6]C[6,6a]C[6]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){1|H<1>,2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	123.5400	0.000	1	123.5400	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]N[6a]O[6])(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	123.9107	0.404	3	123.9107	0.163	3	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6]N[6,6]C[5a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>}	C[6,6a](C[6]N[6,6]C[5a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){1|S<2>,3|C<3>,3|C<4>}	O(C[6a]C[6,6a]N[6a])	124.5850	0.157	2	124.5850	0.025	2	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O)	C[6,6a](C[6]N[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|O<1>,2|N<3>}	C[6,6a](C[6]N[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	124.4010	0.000	1	124.4010	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[6,6a](C[6]C[5,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){1|C<4>,3|H<1>,4|C<3>}	O(C[6a]C[6,6a]N[6a])	125.6690	0.000	1	125.6690	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6]C[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,1|S<2>,2|C<3>}	C[6,6a](C[6]C[6,6]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){2|H<1>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	124.3587	0.660	3	124.3587	0.436	3	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6,6a]-3:N[6a]-3:O-1:	C[6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O)	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6,6a]N[6a])	C[6a](C[6,6a]C[6,6a]C[6])(N[6a]C[6a]H)(O){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[6,6a](C[6]C[6,6a]C[6a]H)(C[6,6a]N[6a]N[6])(C[6a]N[6a]O){3|H<1>,5|C<3>}	O(C[6a]C[6,6a]N[6a])	125.3330	0.000	1	125.3330	0.000	1	124.5362	0.516	14	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]N[6a]O[6])(C[6a]C[6a,6a]O){1|N<3>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6a,6a]C[6,6a])	122.2910	0.000	1	122.2910	0.000	1	122.5690	0.113	5	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|H<1>,2|C<4>,2|O<2>,3|C<3>}	C[6,6a](C[5,6]C[5,6]C[5]H)(C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O){1|C<4>,1|O<1>,2|C<3>,2|O<2>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	123.0280	0.000	1	123.0280	0.000	1	122.5690	0.113	5	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6,6a](C[5,6]C[5,6]C[5]O)(C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){2|C<4>,3|C<3>,3|O<2>}	C[6,6a](C[5,6]C[5,6]C[5]O)(C[6,6a]O[6a]C[6])(C[6a]C[6a,6a]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.7820	0.000	1	122.7820	0.000	1	122.5690	0.113	5	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[5,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6,6a](C[5,6]O[5,6]C[5]H)(C[6,6a]O[6a]S[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>,3|O<2>}	C[6,6a](C[5,6]O[5,6]C[5]H)(C[6,6a]O[6a]S[6])(C[6a]C[6a,6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.3720	0.199	2	122.3720	0.040	2	122.5690	0.113	5	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6,6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O)	C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]N[6a]O[6])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6,6a](C[6,6]C[6,6]C[6]H)(C[6,6a]N[6a]O[6])(C[6a]C[6a,6a]O){1|Cl<1>,2|C<3>,2|H<1>,4|C<4>}	O(C[6a]C[6a,6a]C[6,6a])	121.0795	0.558	2	121.0795	0.311	2	121.0795	0.311	2	123.8501	1.521	36	124.4630	3.116	304	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a])(O){1|C<3>,1|N<3>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|Cl<1>,1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.0040	0.000	1	121.0040	0.000	1	121.0040	0.000	1	123.3965	11.448	2	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:2:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[3x6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]N[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]O[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[3x6a]N[6a])(O[6a]C[6a,6a])(O){4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]O[6a]O)(N[6a]C[6a]){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.7890	0.000	1	125.7890	0.000	1	125.7890	0.000	1	123.3965	11.448	2	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a])(O)	C[6a,6a](C[6a,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a])(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]N[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.0970	0.000	1	122.0970	0.000	1	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Br<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.1545	0.394	2	122.1545	0.155	2	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.3800	0.000	1	122.4410	0.007	2	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.5020	0.000	1	122.4410	0.007	2	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.4195	0.496	4	122.4195	0.246	4	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[5,6a])(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[5,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	120.6900	0.000	1	120.6900	0.000	1	122.1656	0.388	10	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.8847	0.771	3	125.4333	0.432	7	125.8244	0.474	12	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O){5|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.0948	0.333	4	125.4333	0.432	7	125.8244	0.474	12	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.4680	0.000	1	126.4680	0.000	1	125.8244	0.474	12	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.3480	0.119	4	126.3480	0.014	4	125.8244	0.474	12	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(O[6a]C[6a,6a])(O){1|S<2>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]S[5a])(C[6a,6a]C[6a,6a]2)(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6a,6a]O[6a])	124.9430	0.000	1	124.9430	0.000	1	124.9430	0.000	1	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.4760	0.649	2	125.4760	0.421	2	125.2467	0.368	3	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(O[6a]N[6a])(O)	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[5,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(O[6a]N[6a])(O){1|H<1>,3|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[5,6a]H)(C[6a]O[6a]O){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	124.7880	0.000	1	124.7880	0.000	1	125.2467	0.368	3	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[3x6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x6a]C[3x6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(O[6a]C[6a,6a])(O){5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x6a]C[3x6a]2)(C[6a]O[6a]O){1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.9043	0.667	12	127.9043	0.445	12	127.9043	0.445	12	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]2)(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]2)(O[6a]C[6a,6a])(O){5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])2(C[6a]O[6a]O){1|H<1>,1|N<2>,5|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.9440	0.000	1	126.9440	0.000	1	127.4890	0.594	2	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]2)(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[5,6a]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]2)(O[6a]C[6a])(O){1|C<4>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[5,6a]C[6a])(C[6a]O[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.0340	0.000	1	128.0340	0.000	1	127.4890	0.594	2	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<4>,1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	123.0450	0.750	2	123.6046	0.547	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<4>,1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	123.9777	0.540	3	123.6046	0.547	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O)	C[6a,6a](C[6a,6a]N[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6,6a])(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]N[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	121.6437	0.221	3	121.6437	0.049	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a,6a])(O){1|H<1>,2|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<4>,1|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	123.4777	0.536	17	123.1539	0.818	21	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a,6a])(O){1|H<1>,2|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|Cl<1>,1|B<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a,6a]O[6a])	121.7777	0.895	4	123.1539	0.818	21	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]B[6a])(O){1|H<1>,2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<4>,1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a,6a]O[6a])	122.5967	0.363	3	122.5967	0.131	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.7470	0.000	1	126.4918	0.090	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.6085	0.289	2	126.4918	0.090	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|O<2>}	O(C[6a]C[6a,6a]O[6a])	126.4280	0.000	1	126.4918	0.090	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.0670	0.000	1	126.4918	0.090	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5a,6a])(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	125.0780	0.433	4	125.0775	0.116	6	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5a,6a])(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[5a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	125.0765	0.138	2	125.0775	0.116	6	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.2390	0.000	1	126.2390	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.3630	0.000	1	128.3630	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]Br)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|Br<1>,1|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]Br)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.9100	0.000	1	128.9100	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.1960	0.000	1	127.1960	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.1520	0.000	1	126.3195	0.056	2	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6,6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.4870	0.000	1	126.3195	0.056	2	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]N[6a]C)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|C<4>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a]N[6a]C)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.6190	0.670	2	126.6190	0.449	2	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|C<4>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]C)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.2750	0.000	1	126.2750	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.2150	0.219	4	125.0134	0.239	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	124.2070	0.000	1	125.0134	0.239	5	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O){1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.5830	0.000	1	126.5830	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.1020	0.000	1	126.8813	2.059	11	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.9592	1.488	10	126.8813	2.059	11	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.6670	0.123	2	126.6670	0.015	2	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	124.8147	0.133	3	125.0646	0.192	7	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.6030	0.525	2	125.0646	0.192	7	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){5|C<3>}	O(C[6a]C[6a,6a]O[6a])	124.9010	0.144	2	125.0646	0.192	7	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]O[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.7210	0.000	1	128.7210	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.4237	0.087	3	125.4237	0.008	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.4580	0.000	1	126.4580	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.3960	0.000	1	126.3960	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|N<2>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.1380	0.000	1	125.1380	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]H)(C[6a]O[6a]O){3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.2660	0.000	1	126.2660	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a,6a])(O){1|N<3>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[6a]N)(C[6a]O[6a]O){3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.4440	0.000	1	126.4440	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.8310	0.000	1	126.8310	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5,6a]H)(C[6a]O[6a]O){1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.1200	0.000	1	126.1200	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){2|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.1650	0.000	1	127.1650	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|Br<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.0960	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.1990	0.018	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,1|I<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.4830	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|P<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.7970	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|S<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.7550	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.3477	0.493	12	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.6627	0.652	10	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.4030	0.345	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.2020	0.153	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.7100	0.335	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.0540	0.496	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.0190	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.6637	0.219	3	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|B<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.5310	0.433	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.3970	0.310	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.3800	0.471	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|I<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.5189	0.523	7	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	125.1960	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|P<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.2970	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|Se<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.8650	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.2929	0.386	22	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.8270	0.610	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.0520	0.303	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,1|I<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.7925	1.231	2	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|In<5>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.8210	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	128.2810	0.000	1	126.5183	0.393	86	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.0890	0.000	1	127.2097	0.220	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.8130	0.000	1	127.2097	0.220	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]N)(C[6a]O[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.7270	0.000	1	127.2097	0.220	3	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	125.7480	0.000	1	125.5048	1.737	16	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	123.6603	1.981	3	125.5048	1.737	16	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.0350	0.752	10	125.5048	1.737	16	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(C[6a]O[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.4985	0.196	2	125.5048	1.737	16	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	126.5690	0.000	1	126.5690	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.6260	0.553	2	125.5422	0.122	4	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.5850	0.000	1	125.5422	0.122	4	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|I<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	125.3320	0.000	1	125.5422	0.122	4	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.4125	0.211	2	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.7730	0.000	1	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.3385	0.141	2	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.9945	0.056	2	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.7194	0.555	10	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|Br<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.6970	0.000	1	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	126.2675	1.507	2	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.5330	0.485	2	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]O[6a]O){1|Cl<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]O[6a])	127.3610	0.000	1	127.4833	0.462	23	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]O[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(O[6a]C[6a])(O){1|N<3>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]N)(C[6a]O[6a]O){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]O[6a])	127.5650	0.000	1	127.5650	0.000	1	125.9527	2.442	224	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:2:1:	3:3:3:	3:	C[6a,6a]-3:S[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(S[6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]S[6a]O)	O(C[6a]C[6a,6a]S[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(S[6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]S[6a]O){2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]S[6a])	124.7540	0.000	1	124.7540	0.000	1	124.7540	0.000	1	125.8876	2.865	265	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:2:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[5a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[5a,6a])(C[6a]N[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.7240	0.000	1	122.7240	0.000	1	123.3803	0.642	12	123.3803	0.642	12	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:2:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.1328	0.614	8	123.1328	0.376	8	123.3803	0.642	12	123.3803	0.642	12	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:2:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.6900	0.280	2	124.2593	0.596	3	123.3803	0.642	12	123.3803	0.642	12	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:2:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(N[6a]C[6a,6a])(C[6a]N[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.3980	0.000	1	124.2593	0.596	3	123.3803	0.642	12	123.3803	0.642	12	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	N[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(O)	C[6a,6a](N[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(N[6a]C[6a,6a])	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(O){1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](N[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(N[6a]C[6a,6a]){1|O<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	119.6170	0.000	1	119.6170	0.000	1	119.6170	0.000	1	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a,6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[5a,6a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[5a,6a,6a]N[6a])(C[6a]C[6a]H)(O){1|N<3>,3|C<3>}	C[6a,6a](C[5a,6a,6a]C[5a,6a]N[5a,6a])(C[6a]C[6a]O)(N[6a]C[6a]){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.7195	0.218	2	123.7195	0.048	2	123.7195	0.048	2	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.4400	0.000	1	123.4400	0.000	1	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){2|C<3>,3|C<4>}	O(C[6a]C[6a,6a]N[6a])	124.7500	0.000	1	124.1736	0.234	7	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9857	0.539	4	124.1736	0.234	7	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.1140	0.000	1	124.1736	0.234	7	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]C)(O){1|C<3>,3|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.4080	0.000	1	124.1736	0.234	7	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.9260	0.543	9	124.4633	1.012	16	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.2130	0.000	1	124.4633	1.012	16	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])	124.5785	0.866	4	124.4633	1.012	16	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.2760	0.887	2	124.4633	1.012	16	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(N[6a]C[6a]O)(O){1|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|Cl<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.1840	0.081	2	126.1840	0.006	2	124.4783	0.965	26	124.2583	1.699	29	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5,6,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5,6,6a]C[6a,6a])	C[6a](C[5,6,6a]C[5,6,6a]C[5,5,6])(C[6a,6a]C[6a,6a]C[6a])(O){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[5,6,6a]C[6a,6a])	123.4263	1.069	4	123.4263	1.143	4	123.4263	1.143	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[5,6a]C[5,5,6]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|O<2>,2|C<3>,2|H<1>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[5,6a])	122.2558	0.662	9	122.2558	0.438	9	122.2558	0.438	9	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[5a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	121.9280	0.000	1	121.9280	0.000	1	121.9280	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,1|N<3>,1|O<2>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|O<2>,3|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	121.1010	0.000	1	121.4257	0.133	3	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	121.8210	0.000	1	121.4257	0.133	3	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,2|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[5a,6a]C[6a,6a])	121.3550	0.000	1	121.4257	0.133	3	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[5,6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	122.2940	0.000	1	122.2940	0.000	1	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|I<1>,2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	122.7190	0.000	1	122.7190	0.000	1	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,2|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	119.9890	0.491	3	119.9890	0.241	3	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]N[5a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[5a,6a]C[6a,6a])	123.0480	0.000	1	123.0480	0.000	1	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[5a,6a]C[6a,6a])	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]H){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[5a,6a]C[6a,6a])	123.7280	0.000	1	123.7280	0.000	1	121.6033	1.887	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6,6])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6,6a]C[6,6a,6a]C[6,6])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	120.1030	0.000	1	120.1030	0.000	1	120.1030	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6,6a]C[5])(O)	C[6a,6a](C[6a,6a]N[6,6a]C[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6,6a]C[5])(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]N[6,6a]C[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[5,6a])	120.6550	0.000	1	120.6550	0.000	1	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5,6])(O){1|H<1>,2|C<3>,2|C<4>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[5,6a])	124.5110	0.000	1	124.5110	0.000	1	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O){1|C<4>,2|C<3>,2|N<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[5,6a])	123.6035	4.202	2	122.6850	11.361	3	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>,2|S<2>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[5,6a])	120.8480	0.000	1	122.6850	11.361	3	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[5,6a])	122.0090	0.000	1	121.9750	0.002	2	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O){2|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){2|C<3>,3|C<4>}	O(C[6a]C[6a,6a]C[5,6a])	121.9410	0.000	1	121.9750	0.002	2	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[5,6a]C[5,6a]C[5])(O){2|H<1>,2|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[5,6a])	119.9440	0.000	1	119.9440	0.000	1	122.1394	5.188	8	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	120.3310	0.000	1	120.3310	0.000	1	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.4400	0.250	2	121.6220	0.588	4	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){1|H<1>,2|C<4>,2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.6900	0.000	1	121.6220	0.588	4	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[5,6])(O){2|C<4>,3|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	120.9180	0.000	1	121.6220	0.588	4	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	118.4540	0.359	2	119.7965	2.782	4	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6,6])(O){1|N<3>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.1390	1.004	2	119.7965	2.782	4	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)2	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,2|C<3>,2|C<4>,3|O<2>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6,6a]O)2{1|C<4>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	122.0340	0.000	1	122.0340	0.000	1	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,2|C<4>,2|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	119.2300	1.044	2	119.2300	1.089	2	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.1020	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	122.9120	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	122.0320	0.774	3	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.7120	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	121.0290	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.7630	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	123.2390	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<2>,1|C<4>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	123.3440	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|H<1>,3|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.6500	0.000	1	121.8043	1.627	11	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.5270	0.666	2	121.6293	0.253	3	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|C<4>,3|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	121.8340	0.000	1	121.6293	0.253	3	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	119.8690	0.000	1	119.7270	0.043	10	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|S<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6,6a])	119.7530	0.000	1	119.7270	0.043	10	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	119.7015	0.134	4	119.7270	0.043	10	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){1|N<3>,2|H<1>,2|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	119.5170	0.396	2	119.7270	0.043	10	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]C[6])(O){2|H<1>,2|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6,6a])	119.9040	0.038	2	119.7270	0.043	10	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6,6a]C[6,6a]O[6])(O){1|C<4>,2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6,6a])	123.5470	0.000	1	123.5470	0.000	1	120.8662	2.051	37	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])2(O)	C[6a,6a](C[3x6a]C[3x6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[3x6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[3x6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Cl<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	120.7030	0.000	1	121.2060	0.202	3	121.7047	1.181	16	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])2(O)	C[6a,6a](C[3x6a]C[3x6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[3x6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[3x6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|I<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.4575	0.159	2	121.2060	0.202	3	121.7047	1.181	16	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])2(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[3x6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.2903	0.225	3	121.2903	0.051	3	121.7047	1.181	16	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.3505	0.148	2	121.3505	0.022	2	121.7047	1.181	16	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]N[6a,6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]N[6a,6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Br<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	122.1356	1.424	8	122.1356	2.027	8	121.7047	1.181	16	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[5,6a,6a]N[5,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6a,6a](C[5,6a,6a]N[5,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	124.5900	0.000	1	124.5900	0.000	1	124.5900	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[5,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){2|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]2)	123.9480	0.000	1	123.9480	0.000	1	123.9480	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[5a,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[5a,6a,6a]C[5a,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[5a,6a,6a]C[5a,6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.2840	0.000	1	121.2840	0.000	1	121.2840	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,2|N<3>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O){1|C<4>,2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	122.1515	0.180	8	122.1515	0.032	8	122.1371	0.030	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[5a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])2(O)	C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])2(O){3|N<3>,4|C<3>}	C[6a,6a](C[5a,6a]C[5a,6a]N[5a])(C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O){1|C<4>,2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	122.0795	0.190	2	122.0795	0.036	2	122.1371	0.030	10	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){1|C<4>,2|H<1>,2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.9790	0.000	1	125.1743	4.965	3	124.9077	3.594	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){2|O<2>,5|C<3>}	C[6a,6a](C[6,6a]C[6,6a]C[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){1|O<2>,2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	126.2720	1.643	2	125.1743	4.965	3	124.9077	3.594	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6,6a]C[6,6a]O[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6,6a]C[6,6a]O[6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	124.1080	0.000	1	124.1080	0.000	1	124.9077	3.594	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[5a,6a]C[5a,6a]2)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	O(C[6a]C[6a,6a]2)	124.0170	0.000	1	124.0170	0.000	1	124.0170	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O){1|H<1>,1|S<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O){1|H<1>,1|N<3>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.2390	0.000	1	121.2390	0.000	1	123.1017	2.647	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]2)	123.8220	0.000	1	124.0330	0.089	2	123.1017	2.647	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O){2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	124.2440	0.000	1	124.0330	0.089	2	123.1017	2.647	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]N[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,2|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]N[5,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.6040	0.000	1	119.6040	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a,6a]C[6a])(C[6a,6a]C[6a,6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.4740	0.000	1	121.4740	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.5730	0.000	1	119.5730	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,2|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.5821	0.177	8	121.5821	0.031	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.7040	0.000	1	120.7040	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){2|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	119.8590	1.257	2	119.8590	1.581	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.2030	0.000	1	120.2030	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.3560	0.000	1	120.3560	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	120.1935	0.163	2	121.0132	0.952	4	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.8330	0.375	2	121.0132	0.952	4	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.8415	0.819	4	123.0765	0.795	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	123.3115	1.019	4	123.0765	0.795	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.0975	0.442	2	120.0975	0.195	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]2)(O){1|H<1>,1|S<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.6790	0.000	1	120.6790	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]N[6a,6a]N[6a])(O){1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]2)	124.1490	0.000	1	124.1490	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.7520	0.000	1	122.7520	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.2790	0.000	1	122.2790	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|C<4>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.8870	0.000	1	121.8870	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.7880	0.468	2	122.7880	0.219	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.5420	0.000	1	122.6934	0.108	10	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.7102	0.344	9	122.6934	0.108	10	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|H<1>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	120.2973	0.305	4	120.2973	0.093	4	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	121.5520	0.105	2	121.5520	0.011	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]2)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){7|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]2){1|O<1>,2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	120.6270	0.000	1	120.6270	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	118.8940	0.000	1	121.2613	1.750	9	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.2200	0.000	1	121.2613	1.750	9	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]2)	120.8910	0.000	1	121.2613	1.750	9	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|O<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.1502	0.238	4	121.2613	1.750	9	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.8730	0.120	2	121.2613	1.750	9	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)(C[6a]N[6a]H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.7630	0.000	1	121.7630	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5a,6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.5697	0.874	3	121.5697	0.764	3	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.6000	0.000	1	121.7858	0.573	13	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.9237	0.318	8	121.7858	0.573	13	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|H<1>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.2250	0.000	1	121.7858	0.573	13	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O){1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.0000	0.674	3	121.7858	0.573	13	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[5,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[5,6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.8890	0.000	1	123.8890	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.4150	0.000	1	122.4150	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	124.1700	0.000	1	124.1700	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Br<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.7730	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.2450	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.2550	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.4880	0.199	3	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.8830	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]2)	121.3200	0.054	2	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.2480	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.3260	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]2)	120.8320	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Br<1>,1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.6810	0.998	2	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.5310	0.000	1	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.1986	0.613	35	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Cl<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.9215	0.530	2	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.9924	0.450	7	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]2)	122.3810	1.570	2	121.9518	0.532	61	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]N[6])	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]N[6]){1|C<4>,2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]2)	123.1120	0.000	1	123.1120	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.2410	0.293	2	121.6105	0.266	6	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.2660	0.055	2	121.6105	0.266	6	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|H<1>,2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.4770	0.000	1	121.6105	0.266	6	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.1720	0.000	1	121.6105	0.266	6	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[5,6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[5,6a]H){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.0050	0.000	1	121.0050	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.1750	0.178	3	121.8730	0.084	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.6130	0.130	2	121.8730	0.084	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){3|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]O){1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.7443	0.157	3	121.8730	0.084	8	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3230	0.000	1	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.9625	0.687	2	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3640	0.386	3	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.7090	0.000	1	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.9280	0.000	1	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.7735	0.312	2	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){2|Cl<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.9170	0.000	1	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]C){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.1800	0.000	1	122.8018	0.987	12	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.1477	0.124	3	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|I<1>,1|N<2>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|I<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.3350	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3990	0.537	3	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.7487	0.316	12	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.3395	0.107	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.4547	1.142	4	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Cl<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.2095	0.148	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3110	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3020	0.461	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.5805	0.317	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|C<3>,2|H<1>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.3320	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<2>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.2110	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.7490	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.7190	0.079	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	122.5345	0.062	2	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.4418	0.578	33	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){5|C<3>}	O(C[6a]C[6a,6a]2)	122.2110	0.000	1	122.3499	0.582	73	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.2577	0.410	3	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|C<4>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.2935	0.384	2	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.1000	0.000	1	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	124.1850	0.509	2	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|Br<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.3400	0.000	1	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.4837	0.105	3	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.4935	0.448	2	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.8290	0.000	1	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){2|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.1690	0.000	1	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){3|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.7310	0.000	1	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){3|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.4453	0.449	4	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){3|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.1415	0.217	2	121.6261	1.219	23	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]N[6a]H){4|C<3>}	O(C[6a]C[6a,6a]2)	122.3900	0.000	1	122.3900	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)2	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]O)2{2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.6605	0.214	2	121.6605	0.046	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]Cl)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|Cl<1>,1|H<1>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]Cl){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.9460	0.000	1	120.9460	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|Cl<1>,1|H<1>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	118.8210	0.000	1	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.8280	0.000	1	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.8160	0.000	1	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Br<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	121.3280	0.000	1	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<2>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.8940	0.000	1	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.1703	0.317	7	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.7920	0.557	6	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	120.1320	0.147	2	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|Pt<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.1075	0.319	2	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.0090	0.443	2	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|S<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	119.7625	0.236	11	119.9576	0.234	35	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<2>,1|N<3>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a,6a]S){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]2)	121.5270	0.000	1	121.5270	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]2)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|N<3>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]2){1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]2)	122.2550	0.000	1	122.2550	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.7310	0.000	1	122.7310	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6,6a]H){4|C<3>}	O(C[6a]C[6a,6a]2)	122.6547	0.310	3	122.6547	0.096	3	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	122.8160	0.380	3	122.8160	0.144	3	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]I)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|I<1>,1|N<2>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]I){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	123.7260	0.000	1	123.7260	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|O<2>,2|C<3>,2|H<1>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]N[6a]H){3|C<3>}	O(C[6a]C[6a,6a]2)	122.9140	0.000	1	122.9140	0.000	1	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a,6a]N[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|N<2>,1|S<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]H){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]2)	120.4075	0.695	2	120.4075	0.483	2	121.7806	1.307	320	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a]-3:C[3x6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a,6a]O){8|C<3>}	O(C[6a]C[6a,6a]2)	122.3345	0.217	2	122.3345	0.047	2	122.3345	0.047	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O){1|O<1>,7|C<3>}	O(C[6a]C[6a,6a]2)	122.0335	0.433	2	121.6230	0.599	3	121.8967	0.699	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){7|C<3>}	C[6a,6a](C[6a]C[5a,6a]C[6a])(C[6a,6a]C[6a]2)(C[6a]C[6a,6a]O){1|O<1>,7|C<3>}	O(C[6a]C[6a,6a]2)	120.8020	0.000	1	121.6230	0.599	3	121.8967	0.699	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O)	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]2)	C[6a](C[6a,6a]C[6a,6a]C[6a])2(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]C[6a,6a]O){1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]2)	122.7180	0.000	1	122.7180	0.000	1	121.8967	0.699	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[3x6a]-3:C[6,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6,6a]C[6,6a]N[6])(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[3x6a]C[6,6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6,6a]C[6,6a]N[6])(C[6a]C[6a]O){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9410	0.000	1	122.9410	0.000	1	122.9410	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[3x6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]O){1|H<1>,1|O<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.5800	2.468	2	119.5800	6.090	2	119.5800	6.090	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[5a,6a,6a]C[6a,6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[5a,6a,6a]C[6a,6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O){1|C<4>,5|C<3>}	O(C[6a]C[6a,6a]C[6a])	118.4730	0.000	1	118.4730	0.000	1	118.4730	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[5,6a,6a]C[5,6a]N[5,6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[5,6a,6a]C[5,6a]N[5,6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,3|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.2920	0.000	1	122.2920	0.000	1	122.2920	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a,6a]C[6,6a])(C[6a]C[6a]O)2{1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.1330	0.000	1	120.1330	0.000	1	120.9559	0.361	15	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0714	0.591	12	121.0146	0.333	14	120.9559	0.361	15	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|N<3>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.3450	0.000	1	121.0146	0.333	14	120.9559	0.361	15	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6,6a,6a]C[6,6a]N[6,6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0030	0.000	1	121.0146	0.333	14	120.9559	0.361	15	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6,6a]C[6,6a]C[6,6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(O){1|O<2>,2|C<3>,2|C<4>}	C[6a,6a](C[6,6a]C[6,6a]C[6,6])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.8520	0.000	1	123.8520	0.000	1	123.8520	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[3x6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[3x6a]C[6a,6a]2)(C[6a]C[6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O){2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.1620	0.000	1	122.1620	0.000	1	122.1620	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[4,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[4,6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[4,6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[4,6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0680	0.000	1	121.0680	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.9770	0.474	2	121.9770	0.224	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|N<2>,2|C<3>,2|H<1>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3590	0.000	1	121.8410	0.218	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0430	0.000	1	121.8410	0.218	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4810	0.291	2	121.8410	0.218	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.6770	0.000	1	121.6770	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.4315	0.493	2	120.4027	0.124	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.3450	0.000	1	120.4027	0.124	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0230	0.000	1	121.0230	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.3820	0.000	1	120.7440	0.109	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.9250	0.148	2	120.7440	0.109	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2490	0.549	3	121.2490	0.301	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[5,6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6910	0.000	1	121.6910	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.3255	0.276	2	121.2430	0.131	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1605	0.537	2	121.2430	0.131	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.0645	0.391	2	124.0645	0.153	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8956	1.219	5	122.8956	1.486	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9385	0.438	2	122.9385	0.192	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.1080	0.000	1	122.2163	0.370	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0430	0.126	2	122.2163	0.370	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3070	0.000	1	122.2163	0.370	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2466	0.703	12	122.2163	0.370	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|Br<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1910	0.297	5	121.9758	1.509	26	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2716	0.448	5	121.9758	1.509	26	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.9983	1.057	13	121.9758	1.509	26	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){2|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.3597	0.527	3	121.9758	1.509	26	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|S<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.3440	0.000	1	120.3440	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.8640	0.000	1	121.8640	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7200	0.000	1	122.7200	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	121.6020	0.000	1	122.0335	0.372	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.4650	0.000	1	122.0335	0.372	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2667	0.990	3	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.4540	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.1440	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.7750	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1460	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	118.6980	1.231	3	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1517	0.697	73	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5140	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.3794	0.997	11	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|I<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5045	0.248	2	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.3690	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|F<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.9003	0.391	3	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7743	1.028	9	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<4>,1|F<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.7655	0.054	2	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.7140	0.064	2	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.9460	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|I<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.9270	0.000	1	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2405	0.518	2	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	119.8505	0.482	2	120.9270	0.789	120	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N)(C[6a]C[6a]O){1|C<4>,2|F<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0144	0.549	9	122.0144	0.301	9	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,1|O<2>,1|S<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]O)2{3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.2850	0.000	1	122.2850	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|C<4>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.5305	0.088	2	123.5305	0.008	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.5450	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7650	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.1093	0.832	3	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4860	0.514	3	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.5780	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.5415	0.880	2	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.0390	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.8170	0.724	2	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4630	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4783	0.438	3	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.9882	1.276	4	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0198	0.492	4	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.2604	0.591	9	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4621	0.650	7	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0090	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4290	0.332	2	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|I<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4900	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3740	0.802	5	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	121.7825	0.231	2	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|Br<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6970	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|Cl<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6570	0.279	2	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.8948	0.688	46	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|I<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6670	0.000	1	122.0541	0.685	103	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6320	0.000	1	121.9624	1.746	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.1440	0.000	1	121.9624	1.746	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0275	0.206	2	121.9624	1.746	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	123.9810	0.000	1	121.9624	1.746	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	118.7960	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	117.2230	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	119.7840	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.3970	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|S<2>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7230	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|S<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	119.7570	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|S<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.4300	0.000	1	119.7300	1.903	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.0465	1.303	2	121.2526	0.554	11	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2984	0.683	9	121.2526	0.554	11	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|H<1>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]O)(C[6a]N[6a]H){1|C<4>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2813	0.276	9	122.2813	0.076	9	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.6146	0.207	7	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.4510	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|F<1>,1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.0440	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|N<3>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.4085	0.326	2	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,1|S<4>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.6470	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.7180	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8610	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.7880	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){2|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.0640	0.000	1	122.7933	0.146	16	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|Cr<9>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.9570	0.000	1	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,2|C<3>,2|N<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.2670	0.000	1	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,2|C<3>,2|N<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3060	0.000	1	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.6580	0.000	1	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3110	0.000	2	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	123.0220	0.000	1	122.5474	0.428	7	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|H<1>,2|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.8590	0.000	1	121.8590	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.5100	0.000	1	120.5100	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,2|C<3>,2|F<1>}	O(C[6a]C[6a,6a]C[6a])	125.5600	0.000	1	125.5600	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.4390	0.000	1	122.4390	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.2750	0.000	1	121.2750	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|Cl<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]Cl)(C[6a]C[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.9120	0.000	1	123.9120	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.4510	0.000	1	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.7550	0.000	1	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.6353	0.396	3	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.9740	0.000	1	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.5295	0.392	2	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.0550	0.000	1	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|F<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.7235	4.447	2	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.5910	0.000	1	121.8532	2.522	12	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]N)(C[6a]C[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.7540	0.000	1	122.7540	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.8515	0.752	2	123.8515	0.565	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	125.2060	0.000	1	125.2060	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.3465	0.400	8	121.3252	0.154	10	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6,6a]O)(C[6a]C[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2400	0.496	2	121.3252	0.154	10	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.8820	0.000	1	124.2185	0.226	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	124.5550	0.000	1	124.2185	0.226	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C[5])(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]C[5])(C[6a]C[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8570	0.041	2	122.8570	0.002	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]F)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|F<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]F)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|F<1>}	O(C[6a]C[6a,6a]C[6a])	123.4830	0.000	1	123.4830	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.5595	0.494	2	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.2567	0.963	3	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.1507	0.364	3	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.8330	0.000	1	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.4905	0.276	4	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.7160	0.000	1	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|F<1>}	O(C[6a]C[6a,6a]C[6a])	121.7425	0.187	2	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.5495	0.111	2	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.5290	0.746	31	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8757	0.033	3	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.2230	0.000	1	122.4658	0.427	53	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.5228	1.452	4	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.0210	0.000	1	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.8893	0.123	3	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	124.2700	0.000	1	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.8683	1.641	3	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|C<3>,3|O<2>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.3970	0.000	1	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,2|C<3>,2|O<2>}	O(C[6a]C[6a,6a]C[6a])	122.8333	1.844	3	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.7825	0.978	15	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|S<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.7707	0.553	3	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|Br<1>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1040	0.000	1	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.6001	1.402	20	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.6043	0.355	3	122.7848	2.264	58	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|S<2>,1|S<4>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.5680	0.143	2	120.5743	0.680	6	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.2650	0.000	1	120.5743	0.680	6	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|S<2>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.0150	0.430	3	120.5743	0.680	6	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.1855	0.100	2	121.6337	0.919	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.5300	0.000	1	121.6337	0.919	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[6a,6a](C[6a,6a]N[6a]O[6a])(C[6a]C[6a]O)(C[6a]N[6a]H){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3150	0.000	1	122.3150	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[6a,6a](C[6a,6a]N[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.0235	0.457	2	120.0235	0.209	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]O[6a]2)(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	C[6a,6a](C[6a,6a]O[6a]2)(C[6a]C[6a]O)2{2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.2758	0.529	4	123.2758	0.279	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.0117	0.280	3	122.5717	0.826	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	121.2520	0.000	1	122.5717	0.826	4	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.8320	0.421	2	123.3420	0.869	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	124.3620	0.000	1	123.3420	0.869	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[5a])(O){1|H<1>,1|N<2>,2|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.4165	0.773	6	120.4165	0.598	6	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.2227	0.130	3	123.1356	0.027	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.0050	0.136	2	123.1356	0.027	5	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5720	0.000	1	122.5720	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.0190	0.000	1	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.7180	0.304	2	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.0300	0.000	1	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.8020	0.000	1	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|H<1>,2|C<3>,2|O<2>}	O(C[6a]C[6a,6a]C[6a])	123.6502	0.404	4	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.4860	0.918	21	123.4031	0.888	30	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.8980	0.302	10	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,1|O<2>,1|S<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.9980	0.000	1	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|H<1>,2|C<3>,2|O<2>}	O(C[6a]C[6a,6a]C[6a])	122.4270	0.203	7	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|O<2>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.3880	0.000	1	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.0161	0.894	45	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]O)2{2|C<3>,3|O<2>}	O(C[6a]C[6a,6a]C[6a])	121.9580	0.000	1	122.7852	0.830	65	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3560	0.000	1	122.3560	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.1610	0.133	2	122.1610	0.018	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|F<1>,1|H<1>,1|S<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6390	0.000	1	122.0125	0.298	8	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.0050	0.000	1	122.0125	0.298	8	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>,2|F<1>}	O(C[6a]C[6a,6a]C[6a])	121.5670	0.298	3	122.0125	0.298	8	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.4135	0.118	2	122.0125	0.298	8	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|S<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	122.9280	0.000	1	122.0125	0.298	8	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Si<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.0440	0.000	1	120.2953	0.136	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Si<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.4210	0.420	2	120.2953	0.136	3	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a,6a]H)(C[6a]C[6a]O){1|Si<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1980	0.000	1	121.1980	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]O[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Si<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.9220	0.000	1	120.9220	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Si<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	117.7400	0.000	1	117.7400	0.000	1	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]C[6a]O){1|Cl<1>,1|C<3>,1|N<2>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	124.5910	0.532	2	124.5910	0.283	2	122.0504	1.589	666	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]C){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]C[6a])	120.9775	0.040	2	120.9775	0.002	2	120.0092	13.860	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]O)(N[6a]C[6a]H){1|Cl<1>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]C[6a])	114.6920	0.000	1	114.6920	0.000	1	120.0092	13.860	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:N[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]O)(N[6a]C[6a]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]O)(N[6a]C[6a]C){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	123.3900	0.000	1	123.3900	0.000	1	120.0092	13.860	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]2)(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	126.0570	0.000	1	126.0570	0.000	1	125.1317	1.640	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.6680	0.000	1	124.6690	1.996	2	125.1317	1.640	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	123.6700	0.000	1	124.6690	1.996	2	125.1317	1.640	3	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.6660	0.456	5	125.6623	0.123	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.7600	0.000	1	125.6623	0.123	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.6040	0.096	2	125.6623	0.123	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5,5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5,5])(O){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	122.8470	0.000	1	122.8470	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5,6])(O){1|C<4>,1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	123.9890	0.000	1	123.9890	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	126.4140	0.000	1	126.4140	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.0590	0.000	1	124.4924	1.012	5	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|H<1>,2|O<2>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	123.9860	0.000	1	124.4924	1.012	5	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,2|C<4>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	123.4040	0.000	1	124.4924	1.012	5	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){2|C<4>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.0800	0.000	1	124.4924	1.012	5	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){2|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.9330	0.000	1	124.4924	1.012	5	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<2>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.0050	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	125.9960	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	126.3100	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|H<1>,1|N<2>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	127.0060	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|N<2>,1|S<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.9180	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	126.0780	0.000	1	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	126.1375	0.153	2	125.9485	0.474	8	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]C[5])(O){1|C<4>,2|C<3>,2|N<2>,3|H<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.3260	0.000	1	125.3260	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]O)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,5])(O){1|O<2>,3|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]O){1|Cl<1>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.3020	0.000	1	124.3020	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]N[5,6a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.5620	0.532	3	124.5620	0.283	3	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]O[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]O[5])(O){1|H<1>,2|C<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5,6a])	125.6900	0.000	1	125.6900	0.000	1	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]Se[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]C[5,6a]Se[5])(O){1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|Se<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	126.3530	0.775	3	126.3530	0.601	3	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5,6])(O){1|H<1>,2|C<4>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.3962	0.479	6	124.3962	0.229	6	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.4150	0.000	1	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|P<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	122.8730	1.424	2	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|C<4>,1|P<4>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	125.2508	1.443	10	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|H<1>,1|O<2>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	125.5510	0.346	2	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){1|H<1>,2|C<4>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	123.5260	0.045	2	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5,6a]N[5,6a]C[5])(O){2|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5,6a]O)(C[6a]C[6a]H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]N[5,6a])	124.6330	0.415	10	124.7094	1.403	27	125.0029	1.213	66	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	124.7770	0.520	2	124.4607	0.436	3	124.3182	0.291	5	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,6|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	123.8280	0.000	1	124.4607	0.436	3	124.3182	0.291	5	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	124.1045	0.377	2	124.1045	0.142	2	124.3182	0.291	5	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	125.6310	0.000	1	126.1000	1.390	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,1|O<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[5a,6a])	127.0455	0.374	2	126.1000	1.390	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	124.6780	0.000	1	126.1000	1.390	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]Br)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|Br<1>,1|N<2>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]Br){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	128.0900	0.000	1	128.0900	0.000	1	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]2)(O){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]S[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	123.4190	0.000	1	123.4190	0.000	1	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5a,6a]C)(C[6a]N[5a,6a]O)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]C[5a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[5a,6a]C)(C[6a]N[5a,6a]O){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	126.5580	0.000	1	126.5580	0.000	1	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|N<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	126.7940	0.000	1	126.7940	0.000	1	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<2>,1|S<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5a,6a])	126.1690	0.000	1	127.3388	1.082	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[5a,6a])	127.2980	0.556	2	127.3388	1.082	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[5a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[5a,6a]C[5a,6a]N[5a])(O){1|H<1>,1|N<3>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|F<1>,1|H<1>,1|N<2>,2|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	128.5900	0.000	1	127.3388	1.082	4	126.5513	2.086	12	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a,6a]C[6])(O){1|C<4>,3|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	124.1683	2.606	3	124.1683	6.789	3	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[5,6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[5,6])(O){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	123.9025	0.059	2	123.9025	0.003	2	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6,6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6,6])(O){2|H<1>,3|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	124.1600	0.000	1	123.6415	0.538	2	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6,6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6,6])(O){2|H<1>,3|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	123.1230	0.000	1	123.6415	0.538	2	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(C[6a]O[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	126.7240	0.000	1	126.7240	0.000	1	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	124.3180	0.000	1	123.3983	0.654	3	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){2|C<4>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	122.9385	0.197	2	123.3983	0.654	3	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6,6a]O)(C[6a]N[6a]H){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6,6a])	122.6030	0.000	1	122.6030	0.000	1	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	125.5675	0.433	2	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	125.3616	0.473	5	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	125.1200	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|H<1>,2|C<3>,2|C<4>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	124.7390	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|I<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	124.9950	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	124.7820	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	124.6080	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	124.3708	0.247	4	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	125.3886	0.701	7	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6,6a])	125.2180	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]C[6])(O){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6,6a])	125.3140	0.000	1	125.1169	0.343	25	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]N[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6,6a]C[6,6a]N[6])(O){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6a]O)(C[6a]C[6a]H){1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6,6a])	125.6780	0.000	1	125.6780	0.000	1	124.7557	1.265	38	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]F)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|F<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]F){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	126.1840	0.000	1	126.1840	0.000	1	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.4165	0.296	2	124.2963	0.087	3	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.0560	0.000	1	124.2963	0.087	3	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.6980	0.000	1	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	123.5240	0.089	2	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.7845	0.494	2	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.6505	0.530	8	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	126.2440	0.000	1	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]C[6a])(O){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	125.2760	0.000	1	124.6693	0.551	15	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]C[6a,6a]N[6a])(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a,6a])	125.8440	0.000	1	125.8440	0.000	1	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]N[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a,6a]N[6a,6a]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a,6a])	123.9040	0.274	3	123.9040	0.075	3	124.6377	0.630	23	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[3x6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[5a,6a]C[3x6a])(N[6a]C[6a]C)(O){1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]2)(C[6a]N[6a]O){1|C<4>,1|N<3>,6|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.5315	0.153	2	122.5315	0.024	2	122.4748	0.032	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[5a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a]C[3x6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[5a,6a]C[3x6a])(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[5a,6a]C[5a,6a]N[5a])(C[6a]N[6a]O){1|C<4>,1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.4180	0.246	2	122.4180	0.061	2	122.4748	0.032	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(N[6a]C[6a]C)(O){1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O){1|C<4>,1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.3825	0.599	2	125.3825	0.359	2	125.3825	0.359	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[5a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[5a,6a]H)(C[6a]N[6a]O){1|N<3>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.3580	0.000	1	123.3580	0.000	1	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O){6|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.7440	0.000	1	123.7440	0.000	1	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.3745	0.170	2	122.7867	0.582	66	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.7405	0.767	2	122.7867	0.582	66	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.0290	0.025	2	122.7867	0.582	66	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.6517	0.654	59	122.7867	0.582	66	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|P<4>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.1810	0.000	1	122.7867	0.582	66	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]P)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]2)(O){1|O<1>,1|P<4>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]P)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.8420	0.000	1	122.8420	0.000	1	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[5a,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[5a,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.4960	0.235	3	122.4960	0.055	3	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|S<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6,6a,6a]C[6a,6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.0845	0.904	2	123.0845	0.818	2	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.0195	0.205	4	124.0195	0.042	4	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|C<4>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.7625	0.461	4	121.7625	0.213	4	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.8555	0.151	2	121.8555	0.023	2	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]Br)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|Br<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]Br)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.5550	0.174	3	123.5550	0.030	3	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|C<2>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.5290	0.198	2	122.3837	0.083	3	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|C<4>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]C)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.0930	0.000	1	122.3837	0.083	3	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|Cl<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]Cl)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.5855	0.511	2	122.5855	0.261	2	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Br<1>,1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.9910	0.157	3	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.2793	0.758	149	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.7670	0.000	1	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|P<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.3955	0.045	2	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.2842	0.472	6	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.6285	0.359	2	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.1422	0.406	4	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.5730	0.000	1	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|S<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.8542	0.712	5	122.2862	0.590	173	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]N[6])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]N[6])(C[6a]N[6a]O){1|C<4>,1|H<1>,6|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.2440	0.000	1	122.2440	0.000	1	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]P)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|O<1>,1|P<4>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]P)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.0345	0.234	2	121.0345	0.055	2	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.9370	0.000	1	121.9370	0.000	1	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[4])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[4])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.6240	0.398	4	121.6240	0.159	4	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[5])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[5])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.6900	0.109	2	121.6900	0.012	2	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.4480	0.564	2	122.5618	1.855	65	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O){1|H<1>,1|O<1>,5|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.5645	0.322	34	122.5618	1.855	65	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.4859	1.261	28	122.5618	1.855	65	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]C[6])(O){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	120.8220	0.000	1	122.5618	1.855	65	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.8050	0.371	3	122.8050	0.137	3	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]N)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.6807	0.439	4	123.6807	0.193	4	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(N[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9510	1.461	4	123.9510	2.135	4	122.4913	0.925	351	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[5,6a])(N[6a]C[6a]H)(O){1|C<4>,4|C<3>}	C[6a,6a](C[5,6a]C[5,6a]C[5])(C[6a,6a]C[6a]2)(C[6a]N[6a]O){1|H<1>,1|O<2>,3|C<3>,4|C<4>}	O(C[6a]C[6a,6a]N[6a])	123.8625	0.018	2	123.8625	0.000	2	123.8625	0.000	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6,6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6,6a,6a]C[6,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.5140	0.000	1	124.5140	0.000	1	124.5140	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]2)(N[6a]C[6a,6a]C)(O){1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[6a,6a]O[6a])(C[6a]N[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.7880	0.000	1	122.7880	0.000	1	122.7880	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]B[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]B[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|B<3>,1|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.3040	0.000	1	122.3040	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[3x6]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[3x6]C[6a])(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	120.6580	0.000	1	120.6580	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.7623	0.258	3	123.4387	0.581	6	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.7560	1.171	2	123.4387	0.581	6	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O)	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5,6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[5,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8330	0.000	1	123.4387	0.581	6	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.4683	0.949	3	123.4683	0.900	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]O)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O){1|N<3>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]O)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9750	0.000	1	123.9750	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O)	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.3910	0.000	1	123.3910	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]C[6a])(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.2350	0.000	1	123.2350	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]H)(O)	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.7095	0.149	2	123.7095	0.022	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]H)(O)	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a,6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]N[5a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.4143	0.300	3	123.4143	0.090	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[5a]C[6a])(O){1|N<2>,1|N<3>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.7055	0.273	4	125.7055	0.075	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.0220	0.000	1	125.0220	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]H)(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.1470	0.000	1	124.1470	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]O)(O)	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6,6a]O)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.7280	0.000	1	125.7280	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.3040	0.662	3	123.3040	0.438	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.7320	0.000	1	121.7320	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.4090	0.000	1	123.4090	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.6390	0.000	1	122.6390	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.1130	0.345	2	123.0275	0.112	10	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.5350	0.000	1	123.0275	0.112	10	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|F<1>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.9110	0.000	1	123.0275	0.112	10	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.9338	0.332	6	123.0275	0.112	10	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]H)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.7750	0.000	1	123.7750	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]H)(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]H)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.0620	0.000	1	122.0620	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]O)(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]O)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.6804	0.374	5	124.6804	0.140	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]N[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|N<3>,2|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]N[6a]C)(C[6a]N[6a]O){4|C<3>}	O(C[6a]C[6a,6a]N[6a])	126.9120	0.000	1	127.2900	0.141	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]N[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|O<2>,2|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[5a,6a]N[6a])(C[6a]N[6a]C)(C[6a]N[6a]O){4|C<3>}	O(C[6a]C[6a,6a]N[6a])	127.4160	0.341	3	127.2900	0.141	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<2>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.5450	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9750	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.1490	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.6900	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.7720	0.165	2	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.6527	0.262	4	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.6410	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|Si<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.9410	0.000	1	123.5913	0.099	12	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|F<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]F)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	126.7770	0.000	1	126.7770	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.8623	0.228	3	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5599	0.480	11	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,2|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5230	0.000	1	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.9650	0.437	5	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.5375	0.240	2	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.7303	0.255	3	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.9990	0.000	1	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.1238	0.292	5	125.1606	0.247	31	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){5|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.7620	0.639	2	122.7620	0.409	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]2)(O){1|C<4>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.3670	0.000	1	125.3670	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.7740	0.175	2	124.7740	0.031	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<2>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.7200	0.000	1	124.7200	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.0150	0.000	1	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.4830	0.000	1	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.1825	0.046	2	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.5785	0.303	2	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.2240	0.000	1	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|Se<2>,1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.0030	0.000	1	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.0160	0.000	1	123.5848	0.385	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|I<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.6120	0.000	1	123.6120	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<4>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]C)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.9760	0.000	1	125.9760	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.1917	0.474	3	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.6593	0.612	7	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.0040	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.7200	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.5280	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.8639	0.248	7	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.6665	0.059	2	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])	124.6705	0.308	2	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	121.7580	0.260	2	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	122.1100	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.0310	0.308	3	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<2>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])	124.9850	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5270	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.6190	0.000	1	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.3838	0.418	10	124.6477	0.912	43	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.2230	0.000	1	125.2230	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[5,6a]O)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,1|O<1>,1|O<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[5,6a]O)(C[6a]N[6a]O){2|C<3>,3|C<4>}	O(C[6a]C[6a,6a]N[6a])	123.4170	0.000	1	123.4170	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]C)(C[6a]N[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9558	0.195	5	123.9558	0.038	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){2|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.1155	0.274	2	123.7202	0.513	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,2|H<1>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|C<4>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.3250	0.000	2	123.7202	0.513	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<2>,2|C<4>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.3190	0.000	1	124.3190	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]C)(C[6a]N[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])	124.8220	0.000	1	124.8220	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.1195	0.866	2	123.5160	0.631	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]N[6a])	123.4060	0.000	1	123.5160	0.631	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.4190	0.000	1	123.5160	0.631	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[5])(O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.9180	0.000	1	125.1587	0.063	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[5])(O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.2790	0.197	2	125.1587	0.063	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.1760	0.000	1	124.2520	0.015	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O){1|H<1>,1|N<3>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.2900	0.146	2	124.2520	0.015	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C[6])(O){1|C<4>,1|N<2>,3|C<3>,3|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.5505	0.449	2	125.5505	0.202	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.1720	0.000	2	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.7220	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|P<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.3133	1.170	3	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|P<4>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.7290	0.279	2	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.6950	0.533	2	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.4090	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8490	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.6780	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|P<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.0130	0.253	2	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.2640	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.4900	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.2930	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.2190	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8160	0.000	1	123.9449	0.607	20	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.5162	0.183	4	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|Cl<1>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.9670	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.5960	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.1847	0.275	6	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.2025	0.371	2	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.3885	0.094	2	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8090	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.4830	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.3820	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|H<1>,2|C<3>,2|N<3>}	O(C[6a]C[6a,6a]N[6a])	124.5560	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.4990	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.3110	0.000	1	124.5435	0.234	22	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	123.9230	0.000	1	123.9230	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.6630	0.000	1	125.6630	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.4207	0.319	4	124.3928	0.080	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.2810	0.000	1	124.3928	0.080	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|N<2>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5580	0.000	1	125.5580	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|O<1>,2|N<2>,2|N<3>}	C[6a,6a](C[6a,6a]N[6a]2)(C[6a]N[6a]N)(C[6a]N[6a]O){1|C<4>,1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.3370	0.439	3	125.3370	0.192	3	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]Ir)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]Ir)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|Ir<9>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	121.0090	0.000	1	121.0090	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6,6a]O)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|C<4>,1|O<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6,6a]O)(C[6a]N[6a]O){1|Cl<1>,1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.2080	0.000	1	124.2080	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8510	0.000	1	124.2566	0.211	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.5450	0.000	1	124.2566	0.211	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.0190	0.366	2	124.2566	0.211	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.8490	0.000	1	124.2566	0.211	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.2650	0.357	3	126.0012	0.494	18	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.1771	0.681	14	126.0012	0.494	18	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.7470	0.000	1	126.0012	0.494	18	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[3])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[3])(O){1|H<1>,1|N<2>,2|C<3>,3|C<4>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.3544	0.971	5	125.3544	0.943	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[5a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[5a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.4170	0.320	2	125.4170	0.102	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6])(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.9530	0.000	2	126.9530	0.000	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O){1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.2250	0.000	1	123.9137	0.082	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O){1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.8100	0.242	3	123.9137	0.082	4	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O){1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	O(C[6a]C[6a,6a]N[6a])	126.6550	0.000	1	126.0858	0.121	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]N[6a])(O){1|H<1>,1|N<2>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.9435	0.161	4	126.0858	0.121	5	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.7330	0.000	1	125.2272	0.265	8	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,1|P<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.1130	0.000	1	125.2272	0.265	8	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	124.9150	0.000	1	125.2272	0.265	8	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.1010	0.000	1	125.2272	0.265	8	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]O)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.2390	0.487	4	125.2272	0.265	8	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]S)(O){1|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|S<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.4025	0.115	2	124.4025	0.013	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]S)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|S<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	126.1380	0.000	1	126.1380	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.2550	0.332	2	123.6948	0.738	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,1|O<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.1570	0.000	1	123.6948	0.738	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.3116	0.417	5	123.6948	0.738	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.0280	0.000	1	123.6948	0.738	9	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.9290	0.000	1	124.9290	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C[5])(O){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,2|C<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.7540	0.000	1	124.6000	0.047	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C[5])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]C[5])(O){1|O<2>,2|H<1>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.4460	0.000	1	124.6000	0.047	2	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	120.7060	0.000	1	120.7060	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|C<4>,1|N<2>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.4640	0.000	1	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.3175	0.224	2	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,1|N<3>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.0010	0.000	1	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,2|H<1>,2|O<2>}	O(C[6a]C[6a,6a]N[6a])	124.4590	0.000	1	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,4|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.9650	0.518	2	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|Cl<1>,1|C<3>,1|N<2>,1|N<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	123.4780	0.037	2	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a])	125.0267	1.360	4	124.2732	1.002	13	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]S)(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]N[6a]S)(O){1|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,1|N<2>,1|S<4>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	124.9440	0.000	1	124.9440	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]O[6a]H)(O)	C[6a,6a](C[6a,6a]B[6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]O[6a]H)(O){1|B<3>,1|H<1>,2|C<3>}	C[6a,6a](C[6a,6a]B[6a]C[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<3>,2|O<2>,3|H<1>}	O(C[6a]C[6a,6a]N[6a])	122.9130	0.000	1	122.9130	0.000	1	124.4834	1.332	317	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O)	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a]C[6a,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5550	0.289	4	125.5550	0.084	4	125.6167	0.073	6	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a]C[6,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a,6a](C[6a]C[6,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O){2|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.9240	0.000	1	125.7400	0.068	2	125.6167	0.073	6	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a,6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a,6a](C[6a]C[6,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a,6a]N[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|S<2>,2|C<3>,2|N<2>}	C[6a,6a](C[6a]C[6,6a]C[6a])(C[6a,6a]N[6a]2)(C[6a]N[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a])	125.5560	0.000	1	125.7400	0.068	2	125.6167	0.073	6	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a,6a]C[3x6a]C[6a])(O){1|N<2>,2|H<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[5a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	126.3840	0.000	1	126.3840	0.000	1	126.3840	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]O)(C[6a]C[5,6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](N[5a,6a]C[5a,6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]O)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	123.4760	0.000	1	123.7990	0.209	2	123.7990	0.209	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]O)(C[6a]C[5,6a]H)	O(C[6a]C[6a,6a]N[5a,6a])	C[6a](N[5a,6a]C[5a,6a,6a]C[5a])(C[6a,6a]C[6a,6a]C[6a])(O){2|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[5a,6a]O)(C[6a]C[5,6a]H){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]N[5a,6a])	124.1220	0.000	1	123.7990	0.209	2	123.7990	0.209	2	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6,6,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6,6a]O)(C[6a]C[6a]H)	O(C[6a]N[6,6,6a]C[6a,6a])	C[6a](N[6,6,6a]C[6,6,6a]C[3x6])(C[6a,6a]C[6a,6a]C[6a])(O){1|N<2>,2|C<4>,2|H<1>,3|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6,6,6a]O)(C[6a]C[6a]H){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]N[6,6,6a]C[6a,6a])	124.9410	0.000	1	124.9410	0.000	1	124.9410	0.000	1	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a,6a]-3:O-1:	C[3x6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O)	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a,6a]C[3x6a]C[6a])(O){1|H<1>,1|N<2>,1|O<1>,4|C<3>}	C[6a,6a](C[3x6a]C[6a,6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	122.8180	0.805	4	122.8180	0.649	4	122.8180	0.649	4	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](N[6a,6a]C[5a,6a]C[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	125.2080	0.000	1	125.2080	0.000	1	124.0633	0.893	7	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](N[6a,6a]C[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[6a,6a](C[6a,6a]C[6a]N[6a])(C[6a]N[6a,6a]O)(C[6a]C[6a]H){2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]N[6a,6a])	124.8060	0.000	1	124.8060	0.000	1	124.0633	0.893	7	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]N[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](N[6a,6a]C[6a,6a]N[6a,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|H<1>,6|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a,6a])	123.3148	0.095	4	123.3148	0.009	4	124.0633	0.893	7	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a,6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a,6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]N[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O)	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H)	O(C[6a]C[6a,6a]N[6a,6a])	C[6a](N[6a,6a]N[6a,6a]C[6,6a])(C[6a,6a]C[6a,6a]C[6a])(O){1|C<4>,1|H<1>,5|C<3>}	C[6a,6a](C[6a,6a]C[6a]2)(C[6a]N[6a,6a]O)(C[6a]C[6a]H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	O(C[6a]C[6a,6a]N[6a,6a])	125.1700	0.000	1	125.1700	0.000	1	124.0633	0.893	7	122.6999	2.750	1972	123.0944	3.798	2280	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	2:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]O[6a]O)(CCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]O[6a]O)(CCH){2|C<3>}	O(C[6a]C[6a]O[6a])	124.9102	0.281	5	124.9102	0.079	5	124.7848	0.158	6	124.7848	0.158	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	2:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]O[6a]O)(CC[6a]C)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]O[6a]O)(CC[6a]C){2|C<3>}	O(C[6a]C[6a]O[6a])	124.1580	0.000	1	124.1580	0.000	1	124.7848	0.158	6	124.7848	0.158	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	N[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[5,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5,6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<2>}	C[6a](C[6a]N[5,6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	122.0305	0.251	2	122.0305	0.063	2	122.0305	0.063	2	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(Br){2|C<3>}	O(C[6a]C[6a]O[6a])	127.4820	0.336	3	127.4820	0.113	3	126.9448	0.589	6	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(Br){4|C<3>}	O(C[6a]C[6a]O[6a])	126.0460	0.450	2	126.0460	0.202	2	126.9448	0.589	6	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Br)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(Br){2|C<3>}	O(C[6a]C[6a]O[6a])	127.1310	0.000	1	127.1310	0.000	1	126.9448	0.589	6	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[5,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5,6a])(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[5,6a]C[6a])(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	128.0430	0.000	1	128.0430	0.000	1	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[5,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5,6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	127.3130	0.091	2	127.3130	0.008	2	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]C[5a,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	125.5585	1.081	2	126.7452	2.281	4	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<3>}	C[6a](C[6a]C[5a,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	127.9320	0.205	2	126.7452	2.281	4	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]O[6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	128.2250	0.000	1	128.2250	0.000	1	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	128.3380	0.643	2	128.3380	0.414	2	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6,6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6,6a]H)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	127.3880	1.039	3	127.3880	1.079	3	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	126.1590	0.381	3	126.4745	0.499	178	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	126.4833	0.717	171	126.4745	0.499	178	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	126.3345	0.306	4	126.4745	0.499	178	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a]O[6a])	126.0380	0.000	1	125.9800	0.007	2	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(H){1|C<4>,3|C<3>}	O(C[6a]C[6a]O[6a])	125.9220	0.000	1	125.9800	0.007	2	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a]O[6a])	125.2625	0.002	2	125.7170	0.342	4	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.1715	0.448	2	125.7170	0.342	4	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.4240	0.000	1	126.8166	0.578	16	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	126.8427	0.779	15	126.8166	0.578	16	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	126.7006	0.496	81	126.7006	0.246	81	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	127.5467	0.492	3	127.5467	0.242	3	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	125.7356	0.402	7	125.7356	0.161	7	126.5744	0.522	304	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]I)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(I)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]I)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(I){4|C<3>}	O(C[6a]C[6a]O[6a])	126.6530	0.000	1	126.6530	0.000	1	126.6530	0.000	1	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:1:	3:	S[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(H)	O(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(H){2|C<3>}	O(C[6a]C[6a]S[6a])	125.1970	0.000	1	125.1970	0.000	1	125.1970	0.000	1	126.5484	0.655	314	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5,6a]C[6a])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[5,6a]C[6a])(C[6a]O[6a]O)(CN){1|C<4>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.4070	0.000	1	126.4070	0.000	1	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[5a,6a]H)(C[6a]O[6a]O)(CN){2|C<3>}	O(C[6a]C[6a]O[6a])	125.8210	0.000	1	125.8210	0.000	1	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]N[5])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6,6a]N[5])(C[6a]O[6a]O)(CN){1|C<3>,3|C<4>}	O(C[6a]C[6a]O[6a])	126.5140	0.362	2	126.5140	0.131	2	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]N[6])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6,6a]N[6])(C[6a]O[6a]O)(CN){1|C<3>,3|C<4>}	O(C[6a]C[6a]O[6a])	126.6170	0.000	1	126.6170	0.000	1	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CN){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0397	0.357	3	124.9719	0.083	7	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CN){2|C<3>}	O(C[6a]C[6a]O[6a])	124.9210	0.271	4	124.9719	0.083	7	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[5])(C[6a]O[6a]O)(CN){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a]O[6a])	123.9470	0.168	2	123.9470	0.028	2	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CC){4|C<3>}	O(C[6a]C[6a]O[6a])	125.7983	0.379	7	125.7983	0.144	7	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CN){4|C<3>}	O(C[6a]C[6a]O[6a])	125.6923	0.704	3	125.6923	0.495	3	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC){2|C<3>}	O(C[6a]C[6a]O[6a])	125.3610	0.062	3	125.3610	0.004	3	125.4933	0.551	27	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NC){2|C<3>}	O(C[6a]C[6a]O[6a])	125.3735	0.456	2	125.3735	0.208	2	125.8300	0.729	3	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NC){2|C<3>}	O(C[6a]C[6a]O[6a])	126.7430	0.000	1	126.7430	0.000	1	125.8300	0.729	3	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(OH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[6])(C[6a]O[6a]O)(OH){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a]O[6a])	124.1590	0.000	1	124.1590	0.000	1	125.6634	0.445	8	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(OC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(OC){2|C<3>}	O(C[6a]C[6a]O[6a])	125.7630	0.266	5	125.7630	0.071	5	125.6634	0.445	8	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(OC[6a])	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]O)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(OC[6a]){2|C<3>}	O(C[6a]C[6a]O[6a])	126.1665	0.101	2	126.1665	0.010	2	125.6634	0.445	8	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC){4|C<3>}	O(C[6a]C[6a]O[6a])	126.3650	0.000	1	126.3650	0.000	1	126.5835	0.030	4	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a])	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]){4|C<3>}	O(C[6a]C[6a]O[6a])	126.5710	0.000	1	126.5710	0.000	1	126.5835	0.030	4	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SC){2|C<3>}	O(C[6a]C[6a]O[6a])	126.6990	0.123	2	126.6990	0.015	2	126.5835	0.030	4	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Se-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Se)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SeC[6a])	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Se)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SeC[6a]){4|C<3>}	O(C[6a]C[6a]O[6a])	126.2420	0.286	2	126.2420	0.082	2	125.9543	0.289	3	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:2:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Se-2:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Se)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SeC[6a])	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]Se)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SeC[6a]){2|C<3>}	O(C[6a]C[6a]O[6a])	125.3790	0.000	1	125.3790	0.000	1	125.9543	0.289	3	125.6736	0.547	45	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.8515	0.327	2	125.8515	0.107	2	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCO){2|C<3>}	O(C[6a]C[6a]O[6a])	125.8200	1.059	2	125.8200	1.122	2	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CC[6a]O){2|C<3>}	O(C[6a]C[6a]O[6a])	125.6660	0.000	1	125.6660	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CNO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CNO){2|C<3>}	O(C[6a]C[6a]O[6a])	125.3320	0.000	1	125.3320	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCH){4|C<3>}	O(C[6a]C[6a]O[6a])	127.1316	0.907	5	127.1316	0.823	5	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCO){4|C<3>}	O(C[6a]C[6a]O[6a])	125.4180	0.000	1	125.4180	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CC[6a]O){4|C<3>}	O(C[6a]C[6a]O[6a])	125.0120	0.255	2	125.0120	0.065	2	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCH){2|C<3>}	O(C[6a]C[6a]O[6a])	126.8544	0.581	7	126.8544	0.338	7	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.8648	0.719	11	126.8648	0.518	11	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCO){2|C<3>}	O(C[6a]C[6a]O[6a])	127.6895	0.530	33	127.6895	0.281	33	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5]O){2|C<3>}	O(C[6a]C[6a]O[6a])	125.1220	0.000	1	125.1220	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]O){2|C<3>}	O(C[6a]C[6a]O[6a])	126.5720	0.949	8	126.5720	0.900	8	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CHN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CHN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.1761	0.555	7	126.1761	0.308	7	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.9360	0.000	1	126.9360	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNO){2|C<3>}	O(C[6a]C[6a]O[6a])	126.8896	0.502	34	126.8896	0.252	34	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNS)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CNS){2|C<3>}	O(C[6a]C[6a]O[6a])	127.2870	0.000	1	127.2870	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[5]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[5]O){2|C<3>}	O(C[6a]C[6a]O[6a])	126.5960	0.000	1	126.5960	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[6]S)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CN[6]S){2|C<3>}	O(C[6a]C[6a]O[6a])	126.0380	0.000	1	126.0380	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(COO){2|C<3>}	O(C[6a]C[6a]O[6a])	127.5652	1.143	45	127.5652	1.307	45	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CCH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0110	0.000	1	125.0110	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CCO){2|C<3>}	O(C[6a]C[6a]O[6a])	128.6890	0.000	1	128.6890	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CC[6a]O){2|C<3>}	O(C[6a]C[6a]O[6a])	125.6730	0.000	1	125.6730	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CHN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CHN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.8505	0.414	2	126.8505	0.171	2	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CHO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CHO){2|C<3>}	O(C[6a]C[6a]O[6a])	126.5100	0.000	1	126.5100	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCI)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCI){2|C<3>}	O(C[6a]C[6a]O[6a])	124.7920	0.074	2	124.7920	0.005	2	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCO){2|C<3>}	O(C[6a]C[6a]O[6a])	127.3583	0.427	3	127.3583	0.182	3	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CHN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CHN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.2440	0.000	1	126.2440	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CNS)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CNS){2|C<3>}	O(C[6a]C[6a]O[6a])	126.8170	0.000	1	126.8170	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]Pd)(C[6a]O[6a]O)(CCN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|Pd<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]Pd)(C[6a]O[6a]O)(CCN){2|C<3>}	O(C[6a]C[6a]O[6a])	126.4180	0.000	1	126.4180	0.000	1	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]Ru)(C[6a]O[6a]O)(CCN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|Ru<6>,2|C<3>}	C[6a](C[6a]C[6a,6a]Ru)(C[6a]O[6a]O)(CCN){2|C<3>}	O(C[6a]C[6a]O[6a])	128.0033	0.625	4	128.0033	0.390	4	127.0763	1.003	182	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(C[6a]O[6a]O){1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	125.2820	0.000	1	125.4125	0.034	2	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){5|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.5430	0.000	1	125.4125	0.034	2	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(C[6a]O[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a]O[6a])	125.2910	0.000	1	125.2910	0.000	1	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,5|C<3>}	O(C[6a]C[6a]O[6a])	125.7460	0.000	1	125.7460	0.000	1	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a]O[6a])	126.2310	0.000	1	126.2310	0.000	1	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O){1|H<1>,1|N<3>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.6840	0.000	1	126.1499	0.493	18	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.8210	0.141	3	126.1499	0.493	18	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O){1|N<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.8690	0.000	1	126.1499	0.493	18	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.2063	0.777	13	126.1499	0.493	18	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.0040	0.198	2	126.0040	0.039	2	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	127.3875	0.535	2	127.3875	0.287	2	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]2)(O){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	130.3820	0.000	1	130.3820	0.000	1	126.2841	1.157	28	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NC[6a]H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NC[6a]H){2|C<3>}	O(C[6a]C[6a]O[6a])	122.9650	0.000	1	122.9650	0.000	1	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NOO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(NOO){2|C<3>}	O(C[6a]C[6a]O[6a])	126.2590	0.000	1	126.2590	0.000	1	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(NOO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|Cl<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(NOO){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0710	0.000	1	125.0710	0.000	1	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NCC)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NCC){2|C<3>}	O(C[6a]C[6a]O[6a])	126.6810	0.956	2	126.6810	0.914	2	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NCH){2|C<3>}	O(C[6a]C[6a]O[6a])	124.3717	0.485	7	124.3717	0.235	7	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(NHH){2|C<3>}	O(C[6a]C[6a]O[6a])	124.1980	0.000	1	124.1980	0.000	1	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(NCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]N)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(NCH){2|C<3>}	O(C[6a]C[6a]O[6a])	124.9997	1.243	3	124.9997	1.546	3	124.8410	1.320	16	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(SC[6a]O){2|C<3>}	O(C[6a]C[6a]O[6a])	124.7490	0.000	1	124.7490	0.000	1	124.7490	0.000	1	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:3:	3:	S[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(COO)	O(C[6a]C[6a]S[6a])	C[6a](S[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]S[6a]O)(COO){2|C<3>}	O(C[6a]C[6a]S[6a])	125.9130	0.000	1	125.9130	0.000	1	125.9130	0.000	1	126.8069	1.411	228	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	N[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[5,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5,6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5,6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>}	C[6a](C[6a]N[5,6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	121.6800	0.000	1	121.6800	0.000	1	121.8140	0.036	2	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	N[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6,6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>}	C[6a](C[6a]N[6,6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	121.9480	0.000	1	121.9480	0.000	1	121.8140	0.036	2	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5,6a]H)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]O[6a]O)(CH3){2|C<3>}	O(C[6a]C[6a]O[6a])	127.0435	0.156	2	127.0435	0.024	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[5,6a])(C[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]O)(CCHH){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	126.6930	0.000	1	126.6930	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]O)(CC[6a]HH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6,6a])(C[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]O)(CC[6a]HH){2|C<3>}	O(C[6a]C[6a]O[6a])	127.2730	0.000	1	127.2730	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CCHH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.7555	0.630	6	125.7555	0.397	6	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]O[6a]O)(CH3){2|C<3>}	O(C[6a]C[6a]O[6a])	125.2925	0.023	2	125.2925	0.001	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCCH){4|C<3>}	O(C[6a]C[6a]O[6a])	124.1570	0.000	1	124.1570	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CCHH){4|C<3>}	O(C[6a]C[6a]O[6a])	125.1436	0.265	7	125.1436	0.070	7	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CF3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CF3){4|C<3>}	O(C[6a]C[6a]O[6a])	125.5325	0.429	4	125.5325	0.184	4	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CFFH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CFFH){4|C<3>}	O(C[6a]C[6a]O[6a])	125.9480	1.048	2	125.9480	1.098	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(CH3){4|C<3>}	O(C[6a]C[6a]O[6a])	125.2320	0.000	1	125.2320	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(CCHO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|Cl<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]Cl)(C[6a]O[6a]O)(CCHO){2|C<3>}	O(C[6a]C[6a]O[6a])	124.5820	0.000	1	124.5820	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCCH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.1090	1.093	2	125.1090	1.195	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CCHH){2|C<3>}	O(C[6a]C[6a]O[6a])	124.5580	0.000	1	124.5580	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2C)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2C){2|C<3>}	O(C[6a]C[6a]O[6a])	126.7000	0.000	1	126.7000	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]2H){2|C<3>}	O(C[6a]C[6a]O[6a])	126.1685	0.733	2	126.1685	0.538	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]CO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[5a]CO){2|C<3>}	O(C[6a]C[6a]O[6a])	126.3290	0.000	1	126.3290	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]CO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]CO){2|C<3>}	O(C[6a]C[6a]O[6a])	126.1470	0.000	1	126.1470	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]HH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CC[6a]HH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.5215	0.334	2	125.5215	0.112	2	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CH3){2|C<3>}	O(C[6a]C[6a]O[6a])	125.7310	0.000	1	125.7310	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CHHO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(CHHO){2|C<3>}	O(C[6a]C[6a]O[6a])	124.9796	0.387	9	124.9796	0.150	9	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CN[6]HH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]O[6a]O)(CN[6]HH){2|C<3>}	O(C[6a]C[6a]O[6a])	126.6030	0.000	1	126.6030	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCH){2|C<3>}	O(C[6a]C[6a]O[6a])	126.6420	0.000	1	126.6420	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0040	0.000	1	125.0040	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHN)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHN){2|C<3>}	O(C[6a]C[6a]O[6a])	125.1860	0.000	1	125.1860	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCHS){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0290	0.000	1	125.0290	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6]HS)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6]HS){2|C<3>}	O(C[6a]C[6a]O[6a])	126.6710	0.000	1	126.6710	0.000	1	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6a]2H)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6a]2H){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0267	0.471	4	125.0267	0.222	4	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6a]HH)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CC[6a]HH){2|C<3>}	O(C[6a]C[6a]O[6a])	125.0018	0.440	16	125.0018	0.193	16	125.4098	0.553	74	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]P)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(PC[6a]2O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]P)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(PC[6a]2O){4|C<3>}	O(C[6a]C[6a]O[6a])	125.5660	0.000	1	125.5660	0.000	1	125.7495	0.067	2	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]P)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(PO3)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]P)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(PO3){4|C<3>}	O(C[6a]C[6a]O[6a])	125.9330	0.000	1	125.9330	0.000	1	125.7495	0.067	2	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]O[6a]O)(SC[6a]OO){4|C<3>}	O(C[6a]C[6a]O[6a])	126.2440	0.509	3	126.2440	0.259	3	126.7208	0.557	5	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:3:4:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]S)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(SCOO){2|C<3>}	O(C[6a]C[6a]O[6a])	127.4360	0.076	2	127.4360	0.006	2	126.7208	0.557	5	125.4103	0.944	83	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	2:3:1:	3:4:3:	3:	O[6a]-2:C[6a]-3:O-1:	C[6a]-3:C-4:C[6a]-3:	C[6a]-3:	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[6]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](O[6a]C[6a,6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[6]H)(C[6a]O[6a]O){2|C<3>}	O(C[6a]C[6a]O[6a])	126.4625	0.006	2	126.4625	0.000	2	126.4625	0.000	2	126.4625	0.000	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	2:3:3:	3:	C[6a]-3:N[6a]-2:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[5,6a])(O)	C[6a](N[6a]N[5,6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[5,6a])(O){1|N<3>,1|S<2>,2|C<3>}	C[6a](N[6a]N[5,6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	122.5540	0.165	2	122.5540	0.027	2	122.7427	0.120	3	124.5857	4.129	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	2:3:3:	3:	C[6a]-3:N[6a]-2:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6,6a])(O)	C[6a](N[6a]N[6,6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6,6a])(O){1|N<3>,3|C<3>}	C[6a](N[6a]N[6,6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	123.1200	0.000	1	123.1200	0.000	1	122.7427	0.120	3	124.5857	4.129	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	2:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(O[6a]C[6a,6a])(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[6a])(O[6a]C[6a,6a])(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.4287	0.105	3	126.4287	0.011	3	126.4287	0.011	3	124.5857	4.129	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:2:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:N[6a]-2:Br-1:	C[6a]-3:	C[6a](C[6a]N[6a]Br)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]Br)(N[6a]C[6a])(O){2|N<3>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(Br){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	122.4737	0.533	3	122.4737	0.284	3	122.4737	0.284	3	122.4737	0.284	3	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:2:4:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a])(O){2|N<3>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	119.9390	0.000	1	119.9390	0.000	1	119.9390	0.000	1	119.9390	0.000	1	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(O){1|C<4>,2|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(Br){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.8215	0.402	2	122.8215	0.162	2	122.8215	0.162	2	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(H){4|C<3>}	O(C[6a]C[6a]N[6a])	123.3425	0.094	2	123.3425	0.009	2	122.1322	0.732	16	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O){1|C<4>,2|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.1275	0.629	11	122.1275	0.396	11	122.1322	0.732	16	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O){1|H<1>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	122.1850	0.000	1	121.9315	0.129	2	122.1322	0.732	16	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O){1|H<1>,2|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	121.6780	0.000	1	121.9315	0.129	2	122.1322	0.732	16	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]O)(C[6a]S[6a]H)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(O){1|H<1>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]S[6a]H)(H){1|C<3>}	O(C[6a]C[6a]N[6a])	120.1640	0.000	1	120.1640	0.000	1	122.1322	0.732	16	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a,6a])(O)	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a,6a])(O){3|C<3>}	C[6a](C[5,6a]C[5,6a,6a]C[5,6a])(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	125.1940	0.000	1	125.1940	0.000	1	127.4857	1.174	8	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a])(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[5,6a]C[5,6a]2)(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	128.0174	0.304	5	127.8131	0.369	7	127.4857	1.174	8	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a])(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5,6a]H)(O[6a]C[6a])(O){3|C<3>}	C[6a](C[5,6a]C[5,6a]2)(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	127.3025	1.056	2	127.8131	0.369	7	127.4857	1.174	8	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(O[6a]C[6a])(O)	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6,6a]H)(O[6a]C[6a])(O){1|C<3>,2|C<4>}	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]O[6a]O)(H){1|C<3>,4|C<4>}	O(C[6a]C[6a]O[6a])	127.4210	0.000	1	127.4210	0.000	1	127.4210	0.000	1	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a,6a])(O)	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a,6a]H)(O[6a]C[6a,6a])(O){3|C<3>}	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]O[6a]O)(H){1|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	127.9730	0.000	1	127.9730	0.000	1	127.9730	0.000	1	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br){1|Br<1>,1|C<3>}	O(C[6a]C[6a]O[6a])	126.9310	0.000	1	127.4160	1.124	4	127.4160	1.124	4	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	126.2020	0.000	1	127.4160	1.124	4	127.4160	1.124	4	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br){1|Pd<4>,1|C<3>}	O(C[6a]C[6a]O[6a])	127.9330	0.000	1	127.4160	1.124	4	127.4160	1.124	4	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]Br)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(Br){2|C<3>}	O(C[6a]C[6a]O[6a])	128.5980	0.000	1	127.4160	1.124	4	127.4160	1.124	4	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(O[6a]C[6a])(O)	C[6a](C[6a]N[6a]Cl)(C[6a]O[6a]O)(Cl)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]Cl)(O[6a]C[6a])(O){1|Cl<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]Cl)(C[6a]O[6a]O)(Cl){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.9880	0.000	1	127.9880	0.000	1	127.9880	0.000	1	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]F)(C[6a]O[6a]O)(F)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]F)(O[6a]C[6a])(O){1|F<1>,2|C<3>}	C[6a](C[6a]C[6a]F)(C[6a]O[6a]O)(F){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.0890	0.000	1	128.0890	0.000	1	128.0890	0.000	1	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H){1|C<4>,3|C<3>}	O(C[6a]C[6a]O[6a])	127.8100	0.000	1	127.5150	0.993	4	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H){1|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	127.1710	0.000	1	127.5150	0.993	4	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H){1|In<4>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.3620	0.000	1	127.5150	0.993	4	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(H){4|C<3>}	O(C[6a]C[6a]O[6a])	128.7170	0.000	1	127.5150	0.993	4	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.9170	0.000	1	127.0922	4.290	5	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	128.8780	0.000	1	127.0922	4.290	5	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.2320	0.000	1	127.0922	4.290	5	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	127.8950	0.000	1	127.0922	4.290	5	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	123.5390	0.000	1	127.0922	4.290	5	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.7690	0.214	3	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){1|Br<1>,1|C<3>}	O(C[6a]C[6a]O[6a])	127.4660	0.000	1	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	126.7789	1.333	10	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.7490	0.000	1	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.8680	0.000	1	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	128.5210	0.000	1	127.2176	1.337	17	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]O[6a]O)(H){3|C<3>}	O(C[6a]C[6a]O[6a])	128.8223	0.143	3	128.8223	0.021	3	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	127.6380	0.000	1	128.0715	0.621	8	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.5713	0.495	4	128.0715	0.621	8	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a]O[6a])	129.1195	0.330	2	128.0715	0.621	8	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.4100	0.000	1	128.0715	0.621	8	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]Pd)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|Pd<4>,1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]Pd)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.1680	0.000	1	127.1680	0.000	1	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]N[6a]Br)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|Br<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]Br)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.5545	1.049	2	127.5545	1.100	2	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]N[6a]C)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	129.7290	0.000	1	129.7290	0.000	1	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]H)(O[6a]C[6a])(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.9195	0.049	2	128.9195	0.002	2	127.6536	1.551	43	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:1:	3:	C[6a]-3:S[6a]-2:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(S[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]S[6a]O)(H)	O(C[6a]C[6a]S[6a])	C[6a](C[6a]C[6a]H)(S[6a]C[6a])(O){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]S[6a]O)(H){1|C<3>}	O(C[6a]C[6a]S[6a])	126.6930	0.000	1	126.6930	0.000	1	126.6930	0.000	1	126.3664	6.428	78	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:2:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]O)(C[6a]S[6a]H)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a])(O){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]S[6a]H)(OH){1|C<3>}	O(C[6a]C[6a]N[6a])	119.6600	0.467	2	119.6600	0.218	2	119.6600	0.218	2	125.2246	10.234	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:2:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]O[6a]O)(CN){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	126.8540	0.383	2	126.8540	0.147	2	126.8144	0.338	7	125.2246	10.234	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:2:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N[6])(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]O[6a]O)(CN){1|C<3>,1|H<1>,2|C<4>}	O(C[6a]C[6a]O[6a])	125.9090	0.000	1	125.9090	0.000	1	126.8144	0.338	7	125.2246	10.234	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:2:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	126.8530	0.849	2	127.0210	0.297	4	126.8144	0.338	7	125.2246	10.234	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:2:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)(C[6a]O[6a]O)(CN){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.1890	0.239	2	127.0210	0.297	4	126.8144	0.338	7	125.2246	10.234	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|N<3>,2|H<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.3010	0.000	1	125.3010	0.000	1	125.3010	0.000	1	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,1|S<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.8632	0.375	19	126.7450	0.267	21	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|N<2>,1|N<3>,3|C<3>}	O(C[6a]C[6a]O[6a])	125.6220	0.177	2	126.7450	0.267	21	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|N<2>,1|O<2>,3|C<3>}	C[6a](C[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|O<2>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.2190	0.000	1	126.2190	0.000	1	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	125.8270	0.000	1	125.8270	0.000	1	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){2|O<2>,3|C<3>}	C[6a](C[5a]C[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.7920	0.000	1	125.7920	0.000	1	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.3348	0.595	5	126.6666	0.503	8	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6a]O[6a])	127.2197	0.563	3	126.6666	0.503	8	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[5a]N[5a]S[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){4|C<3>}	O(C[6a]C[6a]O[6a])	126.3485	0.407	4	126.3485	0.166	4	126.6169	0.328	36	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6,6a]C)(O[6a]C[6a,6a])(O)	C[6a](C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6,6a]C)(O[6a]C[6a,6a])(O){3|C<3>}	C[6a](C[6,6a]C[6,6a,6a]C[6,6a])(C[6a]O[6a]O)(CC[6a]O){4|C<3>}	O(C[6a]C[6a]O[6a])	124.8060	0.000	1	124.8060	0.000	1	124.8060	0.000	1	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6,6a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6,6a]C[6a])(O[6a]C[6a,6a])(O){5|C<3>}	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]2)(C[6a]O[6a]O){1|O<2>,2|H<1>,5|C<3>}	O(C[6a]C[6a]O[6a])	125.6820	0.304	2	125.6820	0.092	2	125.6820	0.092	2	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[5]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5])(C[6a]O[6a]O){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.0780	0.000	1	125.8010	0.063	3	125.8480	0.051	4	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[5]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5]C[5]N[5])(C[6a]O[6a]O){1|H<1>,1|S<2>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.6625	0.104	2	125.8010	0.063	3	125.8480	0.051	4	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[5]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]O)(C[5]C[5]N[5])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[5]C[5]N[5])(C[6a]O[6a]O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a]O[6a])	125.9890	0.000	1	125.9890	0.000	1	125.8480	0.051	4	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[5a]N[5a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5a]N[5a]2)(C[6a]O[6a]O){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.1505	0.563	4	126.2216	0.263	5	126.2216	0.263	5	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[5a]N[5a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5a]C[6a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[5a]N[5a]2)(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.5060	0.000	1	126.2216	0.263	5	126.2216	0.263	5	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6]C[6]N[6])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6]C[6]N[6])(C[6a]O[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	125.7820	0.000	1	125.7820	0.000	1	126.4363	0.672	3	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]Ir)(C[6]C[6]N[6])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O){1|Ir<6>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]Ir)(C[6]C[6]N[6])(C[6a]O[6a]O){1|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	126.7635	0.838	2	126.7635	0.702	2	126.4363	0.672	3	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(COO)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(COO){1|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.7087	0.706	3	126.7087	0.498	3	128.3254	0.841	16	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N)(C[6a]O[6a]O)(CNO)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]O[6a]O)(CNO){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.0805	0.006	2	128.0805	0.000	2	128.3254	0.841	16	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CCN)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CCN){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.7666	0.323	7	128.7666	0.104	7	128.3254	0.841	16	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CCO)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CCO){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	129.0090	0.339	3	129.0090	0.115	3	128.3254	0.841	16	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CC[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CC[6a]O){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	128.5260	0.000	1	128.5260	0.000	1	128.3254	0.841	16	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	127.7710	0.288	3	127.6592	0.162	5	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	127.9330	0.000	1	127.6592	0.162	5	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]O[6a]O){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]O[6a])	127.0500	0.000	1	127.6592	0.162	5	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a]O[6a])	126.9420	0.000	1	127.4114	0.321	7	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O){2|O<2>,6|C<3>}	O(C[6a]C[6a]O[6a])	126.5200	0.000	1	127.4114	0.321	7	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){5|C<3>}	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O){1|C<2>,2|H<1>,5|C<3>}	O(C[6a]C[6a]O[6a])	127.6100	0.000	1	127.4114	0.321	7	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){5|C<3>}	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a]O[6a])	127.7077	0.518	3	127.4114	0.321	7	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){5|C<3>}	C[6a](C[6a]C[6a]2)2(C[6a]O[6a]O){3|H<1>,5|C<3>}	O(C[6a]C[6a]O[6a])	127.6850	0.000	1	127.4114	0.321	7	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]2)(O[6a]C[6a])(O){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(C[6a]O[6a]O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[6a]C[6a]O[6a])	128.6300	0.000	1	128.6300	0.000	1	127.6005	0.325	13	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(NCH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(NCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	125.6100	0.000	1	125.6100	0.000	1	125.6100	0.000	1	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(N[5]C[5]2)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[5])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(N[5]C[5]2){1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	125.6410	0.000	1	125.6410	0.000	1	126.0935	0.410	2	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5])(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(N[5]C[5]2)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[5])(O[6a]C[6a])(O){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(N[5]C[5]2){1|C<3>,2|C<4>,5|H<1>}	O(C[6a]C[6a]O[6a])	126.5460	0.000	1	126.5460	0.000	1	126.0935	0.410	2	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:N[5a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(N[5a]C[5a]2)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(N[5a]C[5a]2){1|N<2>,5|C<3>}	O(C[6a]C[6a]O[6a])	125.4830	0.000	1	125.4830	0.000	1	125.4830	0.000	1	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:N[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(N[5a]C[5a,6a]2)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(N[5a]C[5a,6a]2)(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6a]O[6a])	125.8820	0.000	1	125.8820	0.000	1	125.8820	0.000	1	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]N[5a])(O[6a]C[6a,6a])(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]H)(C[6a]O[6a]O){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.7729	0.428	14	126.7729	0.183	14	126.7729	0.183	14	126.8948	0.997	100	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|C<4>,2|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.7070	0.000	1	122.7070	0.000	1	121.4538	0.569	5	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|C<4>,2|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CH3){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	121.0927	0.378	3	121.0927	0.143	3	121.4538	0.569	5	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:N[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a])(O){1|H<1>,2|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	121.2840	0.000	1	121.2840	0.000	1	121.4538	0.569	5	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(O[6a]C[6a,6a])(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[5,6a]C)(O[6a]C[6a,6a])(O){1|C<4>,2|C<3>}	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]O[6a]O)(CCHH){1|O<2>,4|C<3>}	O(C[6a]C[6a]O[6a])	123.7280	0.000	1	123.7280	0.000	1	123.7280	0.000	1	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6,6a]C)(O[6a]C[6a,6a])(O)	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6,6a]C)(O[6a]C[6a,6a])(O){1|C<4>,2|C<3>}	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]O[6a]O)(CCHH){1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]O[6a])	123.6960	0.000	1	123.6960	0.000	1	123.6960	0.000	1	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]O[6a]O)(CCHH){4|C<3>}	O(C[6a]C[6a]O[6a])	126.9020	0.000	1	126.9020	0.000	1	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CCHH){2|C<3>}	O(C[6a]C[6a]O[6a])	126.9940	0.000	1	126.9940	0.000	1	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]O[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	127.1330	0.000	1	127.1330	0.000	1	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]O[6a]O)(CH3){3|C<3>}	O(C[6a]C[6a]O[6a])	126.1000	0.000	1	126.1000	0.000	1	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CC[6]HH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CC[6]HH){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	126.0555	0.521	2	126.0555	0.272	2	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]O[6a])	126.1646	0.909	7	126.3353	0.941	8	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3){1|C<3>,1|H<1>}	O(C[6a]C[6a]O[6a])	127.5300	0.000	1	126.3353	0.941	8	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O)	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(CCHH)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C)(O[6a]C[6a])(O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]N[6a]H)(C[6a]O[6a]O)(CCHH){1|C<3>}	O(C[6a]C[6a]O[6a])	128.6350	0.000	1	128.6350	0.000	1	126.5705	0.923	15	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(C[5]C[5]2H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(C[5]C[5]2H){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(C[6a]C[6a]O[6a])	125.2495	0.344	2	125.2495	0.119	2	125.3617	0.097	3	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:3:4:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(C[5]S[5]2H)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){2|C<3>,2|H<1>,2|S<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]O[6a]O)(C[5]S[5]2H){2|C<3>,2|C<4>}	O(C[6a]C[6a]O[6a])	125.5860	0.000	1	125.5860	0.000	1	125.3617	0.097	3	125.1734	4.926	25	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:4:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]O)(C[6]C[6,6a]2H)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6]C[6,6a]2H)(C[6a]O[6a]O){6|C<3>}	O(C[6a]C[6a]O[6a])	124.5860	0.000	1	124.5860	0.000	1	125.4940	1.649	2	125.4940	1.649	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	3:4:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O)	C[6a](C[6a]C[6a,6a]O)(C[6]C[6]O[6]C)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O){2|C<3>,2|C<4>,2|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6]C[6]O[6]C)(C[6a]O[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]O[6a])	126.4020	0.000	1	126.4020	0.000	1	125.4940	1.649	2	125.4940	1.649	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	4:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O)	C[6a](C[5]C[5,6a]C[5]O)(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[5])(O[6a]C[6a,6a])(O){2|O<2>,4|C<3>}	C[6a](C[5]C[5,6a]C[5]O)(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|N<3>,1|O<1>,4|C<3>}	O(C[6a]C[6a]O[6a])	124.7810	0.000	1	124.7810	0.000	1	124.7810	0.000	1	126.2657	1.019	4	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	4:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6,6a])(O)	C[6a](C[6]C[6,6a]O[6]C)(C[6a]C[6,6a]C[3])(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6,6a])(O){1|O<2>,2|C<4>,3|C<3>}	C[6a](C[6]C[6,6a]O[6]C)(C[6a]C[6,6a]C[3])(C[6a]O[6a]O){1|H<1>,2|C<4>,5|C<3>}	O(C[6a]C[6a]O[6a])	126.7470	0.000	1	126.7470	0.000	1	126.7607	0.058	3	126.2657	1.019	4	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:2:1:	4:3:3:	3:	C[6a]-3:O[6a]-2:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O)	C[6a](C[6]C[6,6a]N[6]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]O)	O(C[6a]C[6a]O[6a])	C[6a](C[6a]C[6a]C[6])(O[6a]C[6a,6a])(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[6a](C[6]C[6,6a]N[6]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]O){1|C<4>,5|C<3>}	O(C[6a]C[6a]O[6a])	126.7675	0.342	2	126.7675	0.117	2	126.7607	0.058	3	126.2657	1.019	4	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]N[6a]Cl)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]N[6a]Cl)(O){1|N<2>,3|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(Cl){3|C<3>}	O(C[6a]C[6a]N[6a])	124.4255	0.555	2	124.4255	0.308	2	124.4255	0.308	2	123.7303	0.867	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6,6a]C)(C[6a]N[6a]H)(O)	C[6a](N[6a]C[6,6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]C)(C[6a]N[6a]H)(O){1|C<3>,1|C<4>}	C[6a](N[6a]C[6,6a])(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	123.9585	0.592	2	123.9585	0.350	2	123.3828	0.859	4	123.7303	0.867	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(H){3|C<3>}	O(C[6a]C[6a]N[6a])	123.4780	0.000	1	123.4780	0.000	1	123.3828	0.859	4	123.7303	0.867	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]H)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]H)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.1360	0.000	1	122.1360	0.000	1	123.3828	0.859	4	123.7303	0.867	6	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:O-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(OC)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(OC){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.7760	0.059	2	122.7760	0.004	2	122.7760	0.004	2	122.7760	0.004	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	N[6a]-2:C[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[5a]C[5a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[5a]C[5a]2)(C[6a]N[6a]O){1|N<2>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	123.4720	0.716	2	123.4720	0.512	2	123.4720	0.512	2	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,1|O<1>,2|O<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	123.1960	0.000	1	123.6319	0.334	18	123.6319	0.334	18	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.6465	0.603	16	123.6319	0.334	18	123.6319	0.334	18	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	N[6a]-2:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]C[6a]2)(C[6a]N[6a]O){2|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	123.8350	0.000	1	123.6319	0.334	18	123.6319	0.334	18	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.7973	1.835	3	123.7973	3.366	3	123.3642	1.266	8	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.4710	0.000	1	122.4710	0.000	1	123.3642	1.266	8	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.2627	0.494	4	123.2627	0.244	4	123.3642	1.266	8	123.5440	0.573	28	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	N[6a]-2:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(N[6a]C[6a,6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(C[6]C[6]2H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C[6])(N[6a]C[6a,6a]C)(O){1|H<1>,2|C<3>,2|C<4>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(C[6]C[6]2H){2|C<3>,3|C<4>,4|H<1>}	O(C[6a]C[6a]N[6a])	122.1047	0.017	3	122.1047	0.000	3	122.1047	0.000	3	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.7420	0.000	1	121.7420	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]FF)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]FF){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.1640	0.000	1	123.1640	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CH3){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.2222	0.237	14	122.2222	0.056	14	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.6890	0.000	1	122.6890	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCOO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CCOO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.2830	0.000	1	122.2830	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CC[6a]HH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.7000	0.000	1	122.7000	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]C)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(CH3){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.9280	0.000	1	121.9280	0.000	1	122.2809	0.122	20	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	2:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-2:C[6a]-3:P-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]P)(O)	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(PO3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]P)(O){2|C<3>}	C[6a](N[6a]C[6a,6a])(C[6a]N[6a]O)(PO3){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.4940	0.000	1	123.4940	0.000	1	123.4940	0.000	1	122.3094	0.168	24	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(N[6a]N[6a])(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(N[6a]N[6a])(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.6915	0.390	2	120.6915	0.152	2	120.6915	0.152	2	123.3462	4.881	8	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:Cl-1:	C[6a]-3:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O)(N[6a]N[6a])(Cl)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]C)(O){1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]O)(N[6a]N[6a])(Cl){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	121.2860	0.000	1	121.2860	0.000	1	121.2860	0.000	1	123.3462	4.881	8	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]H)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.1410	0.000	1	125.1410	0.000	1	124.3912	0.377	4	123.3462	4.881	8	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]H)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.1413	0.437	3	124.1413	0.191	3	124.3912	0.377	4	123.3462	4.881	8	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-2:Cl-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]N[6a]Cl)(O)	C[6a](C[6a]N[5,6a]O)(N[6a]C[6a])(Cl)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]N[6a]Cl)(O){1|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(N[6a]C[6a])(Cl){1|Cl<1>,1|C<3>,1|C<4>}	O(C[6a]N[5,6a]C[6a])	126.5360	0.000	1	126.5360	0.000	1	126.5360	0.000	1	123.3462	4.881	8	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](C[5a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](C[5a]C[5a,6a]C[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O){1|H<1>,1|N<3>,5|C<3>}	O(C[6a]C[6a]N[6a])	125.0710	0.000	1	125.0710	0.000	1	124.3490	1.043	2	124.3490	1.043	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:N[6a]-2:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O)	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a,6a]C)(O){1|S<2>,3|C<3>}	C[6a](C[5a]C[5a]S[5a])(N[6a]C[6a,6a])(C[6a]N[6a]O){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	123.6270	0.000	1	123.6270	0.000	1	124.3490	1.043	2	124.3490	1.043	2	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]C)(O){1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC[6a]HH){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	125.4010	0.000	1	125.4010	0.000	1	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CC[6a]HH){1|Br<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.3000	0.000	1	124.3000	0.000	1	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a])(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.9380	0.000	1	122.9380	0.000	1	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.7650	0.000	1	122.7650	0.000	1	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O){1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3){1|C<3>,1|N<2>}	O(C[6a]C[6a]N[6a])	127.0640	0.000	1	127.1167	0.002	3	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O){1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC3){1|C<3>,1|N<3>}	O(C[6a]C[6a]N[6a])	127.1430	0.023	2	127.1167	0.002	3	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O){1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CC[6a]HH){1|C<3>,1|N<3>}	O(C[6a]C[6a]N[6a])	125.4775	0.025	2	125.4775	0.001	2	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:2:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-2:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]N)(O){1|C<3>,1|N<2>}	C[6a](C[6a]N[6a]O)(N[6a]N[6a])(CH3){1|C<3>,1|N<3>}	O(C[6a]C[6a]N[6a])	125.9110	0.000	1	125.9110	0.000	1	125.3620	2.591	10	125.3620	2.591	10	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(Br)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]C[6a]Br)(O){2|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[5a,6a]O)(Br){5|C<3>}	O(C[6a]C[5a,6a]C[6a])	124.1725	0.104	2	124.1725	0.011	2	124.1725	0.011	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]Cl)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]O[6a]C)(Cl)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]Cl)(O){1|N<2>,1|N<3>,1|O<2>,2|C<4>}	C[6a](C[6a]C[5a,6a]O)(C[6a]O[6a]C)(Cl){2|C<3>}	O(C[6a]C[5a,6a]C[6a])	123.3440	0.049	2	123.3440	0.002	2	123.3440	0.002	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(H){1|C<4>,2|C<3>}	O(C[6a]C[5a,6a]C[6a])	123.1770	0.000	1	123.1770	0.000	1	124.2088	1.798	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|O<2>,2|C<4>}	C[6a](C[6a]C[5a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[5a,6a]C[6a])	123.4170	0.000	1	123.4170	0.000	1	124.2088	1.798	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a](C[6a]C[5a,6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[5a,6a]C[6a])	123.7560	0.066	2	123.7560	0.004	2	124.2088	1.798	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(H)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[5a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[5a,6a]C[6a])	124.3170	0.000	1	124.3170	0.000	1	124.2088	1.798	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]C[5a,6a]C[6a])	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]C[5a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|O<2>,1|S<2>}	O(C[6a]C[5a,6a]C[6a])	126.8300	0.000	1	126.8300	0.000	1	124.2088	1.798	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]O)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6,6a]O)(H){3|C<3>}	O(C[6a]C[6,6a]C[6a])	120.2640	0.000	1	120.2640	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6,6])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|C<4>}	O(C[6a]C[6,6a]C[6a])	123.5640	0.000	1	123.5640	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(H){1|N<3>,2|C<3>}	O(C[6a]C[6,6a]C[6a])	118.1520	0.000	1	118.1520	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6,6a]C[6a])	122.7830	0.000	1	122.7830	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|O<2>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|C<4>}	O(C[6a]C[6,6a]C[6a])	123.0990	0.000	1	123.0990	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6,6a]O)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6,6a]O)(H){4|C<3>}	O(C[6a]C[6,6a]C[6a])	122.3365	0.244	2	122.3365	0.060	2	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]O[6])(C[6a]C[6a]H)(O){1|O<2>,3|C<4>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|O<2>}	O(C[6a]C[6,6a]C[6a])	124.7220	0.000	1	124.7220	0.000	1	122.1571	4.227	8	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(Br)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]Br)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(Br){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5030	0.000	1	122.5030	0.000	1	122.5030	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a](C[6a,6a]C[6,6a,6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){2|O<2>,3|C<3>}	C[6a](C[6a,6a]C[6,6a,6a]O[6a])(C[6a]C[6a,6a]O)(H){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.3510	0.000	1	121.3510	0.000	1	121.7227	0.175	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a,6a]O)(H){1|N<2>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3230	0.000	1	122.3230	0.000	1	121.7227	0.175	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6085	0.037	2	121.6085	0.001	2	121.7227	0.175	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(Br)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(Br){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.2370	0.000	1	123.7610	0.453	2	123.7610	0.453	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(Br)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Br)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(Br){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.2850	0.000	1	123.7610	0.453	2	123.7610	0.453	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(Cl)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Cl)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(Cl){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.3760	0.000	1	124.3760	0.000	1	124.3760	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(F)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]F)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(F){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.5390	0.000	1	121.5390	0.000	1	121.5390	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[3x6a]C[6,6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(H){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2200	0.000	1	120.2200	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]C[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]N[5,6a]C[6a])(C[6a]C[6a,6a]O)(H){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1950	0.000	1	123.1950	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[5a,6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[5a,6a,6a]N[6a])(C[6a]C[6a]H)(O){1|N<3>,3|C<3>}	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]C[6a,6a]O)(H){1|N<2>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.0085	0.127	2	123.0085	0.016	2	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.3140	0.000	1	121.3140	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[3x6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(H){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.0820	1.866	3	119.0820	3.481	3	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6,6a])(C[6a]C[6a]H)(O){1|O<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4940	0.000	1	121.4940	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8220	0.000	1	122.2982	1.500	4	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5110	0.000	1	122.2982	1.500	4	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|Cl<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5320	0.000	1	122.2982	1.500	4	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3280	0.000	1	122.2982	1.500	4	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.9590	0.000	1	123.9052	2.060	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	125.2770	0.574	2	123.9052	2.060	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3630	0.000	1	123.9052	2.060	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6500	0.000	1	123.9052	2.060	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<1>,2|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3180	0.589	4	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.3700	0.000	1	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.2892	0.873	5	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,2|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8269	1.080	18	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9942	0.354	24	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.8775	0.035	2	122.8627	0.745	54	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C[5])(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C[5])(H){1|Fe<10>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	123.4955	0.504	2	123.4955	0.254	2	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C[6])(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C[6])(H){1|Cr<9>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	123.1440	0.000	1	123.1440	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.5750	0.000	1	122.1210	1.397	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.1120	1.225	3	122.1210	1.397	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6830	0.754	4	122.1210	1.397	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.4460	0.000	1	122.1210	1.397	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|C<3>,3|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8810	0.000	1	122.8810	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C[3])(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C[3])(H){1|H<1>,2|C<3>,2|C<4>}	O(C[6a]C[6a,6a]C[6a])	122.2940	0.602	2	122.2940	0.363	2	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|S<2>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.7360	0.303	2	120.2994	0.523	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,2|C<3>,2|S<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.6750	0.686	3	120.2994	0.523	5	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.9695	0.077	2	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.6010	0.000	1	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.3933	0.168	3	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.5400	0.000	1	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){1|S<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9590	0.000	1	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(H){5|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.0930	0.000	1	123.9236	0.369	9	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|F<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6440	0.000	1	122.3488	1.186	67	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6410	0.204	2	122.3488	1.186	67	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1788	0.497	18	122.3488	1.186	67	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(H){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.9614	1.067	46	122.3488	1.186	67	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(H){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.6800	0.000	1	120.6800	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]N[5a]O[6a])(C[6a]C[6a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2930	0.000	1	122.2930	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a,6a]C[6a])	122.1265	0.460	2	123.5983	6.605	3	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]H)(H){1|Cl<1>,1|C<3>,1|N<3>}	O(C[6a]C[6a,6a]C[6a])	126.5420	0.000	1	123.5983	6.605	3	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|N<3>}	O(C[6a]C[6a,6a]C[6a])	122.3060	0.000	1	122.3060	0.000	1	122.5272	1.636	174	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a]O)(H){1|O<2>,1|S<2>,2|C<3>}	O(C[6a]C[6a]2)	125.2285	0.004	2	125.2285	0.000	2	125.2285	0.000	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6,6a]C[6,6a]B[6])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(O){1|B<3>,1|C<3>,1|H<1>}	C[6a](C[6,6a]C[6,6a]B[6])(C[6a]C[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]2)	121.3015	0.121	2	121.3015	0.015	2	121.3015	0.015	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]N)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(Br)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(Br){1|H<1>,2|C<3>,2|N<3>}	O(C[6a]C[6a]2)	126.6950	0.000	1	126.6950	0.000	1	124.6510	3.190	3	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(Br)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(Br){1|O<1>,1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	123.6290	0.337	2	123.6290	0.113	2	124.6510	3.190	3	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(F)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(F){1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	122.5660	0.000	1	122.5660	0.000	1	122.5660	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|Br<1>,3|C<3>}	O(C[6a]C[6a]2)	123.2560	0.000	1	123.2560	0.000	1	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]N[5,6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a,6a]C[6a,6a]N[5,6a])(C[6a]C[6a]O)(H){1|H<1>,2|C<3>,2|N<2>}	O(C[6a]C[6a]2)	121.7170	0.055	2	121.7170	0.003	2	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]2)	122.5040	0.000	1	122.5040	0.000	1	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(H){1|H<1>,2|C<3>,2|N<2>}	O(C[6a]C[6a]2)	123.2185	0.317	2	123.2185	0.101	2	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	O(C[6a]C[6a]2)	122.6088	0.211	6	122.6088	0.045	6	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]I)(O)	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]I)(O){1|N<3>,2|C<3>}	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|H<1>,1|I<1>,3|C<3>}	O(C[6a]C[6a]2)	124.5020	0.000	1	124.5020	0.000	1	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,2|C<3>}	O(C[6a]C[6a]2)	122.7770	0.000	1	123.1170	0.231	2	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|N<2>,1|N<3>,2|C<3>}	O(C[6a]C[6a]2)	123.4570	0.000	1	123.1170	0.231	2	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|F<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(H){1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	123.4330	0.000	1	123.4330	0.000	1	122.8408	0.483	16	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]I)(O)	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]I)(O){1|N<3>,2|C<3>}	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I){1|H<1>,1|I<1>,3|C<3>}	O(C[6a]C[6a]2)	125.2020	0.000	1	125.2020	0.000	1	125.2020	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(Br)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(Br){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	121.6690	0.000	1	121.6690	0.000	1	124.5570	2.663	22	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(Br)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(Br){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.7240	0.000	1	122.7240	0.000	1	124.5570	2.663	22	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(Br)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]O)2(Br){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	124.7930	1.506	20	124.7930	2.269	20	124.5570	2.663	22	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(Cl)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O){1|Cl<1>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]O)2(Cl){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	125.1386	0.662	141	125.1386	0.439	141	125.1386	0.439	141	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]N)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[5a,6a]N)(C[6a]C[6a]O)(H){1|N<2>,2|C<3>}	O(C[6a]C[6a]2)	119.5680	0.000	1	119.5680	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(O){1|B<3>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	121.9375	0.967	2	121.9375	0.934	2	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(H){1|N<2>,4|C<3>}	O(C[6a]C[6a]2)	119.4310	0.000	1	119.4310	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){3|C<3>}	O(C[6a]C[6a]2)	118.8690	0.000	1	118.8690	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)	119.7855	0.339	4	120.5592	0.567	10	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	121.0750	0.393	6	120.5592	0.567	10	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]N[6a,6a]H)(C[6a]C[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	122.4440	0.000	1	122.4440	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|Br<1>,1|C<3>}	O(C[6a]C[6a]2)	123.2890	0.000	1	123.2890	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	121.3620	0.000	1	121.1920	0.388	3	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){3|C<3>}	O(C[6a]C[6a]2)	121.1070	0.856	2	121.1920	0.388	3	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	122.4280	0.008	2	122.4280	0.000	2	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|O<2>,1|S<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){2|C<3>}	O(C[6a]C[6a]2)	121.5570	0.000	1	121.5570	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]2)	122.9380	0.000	1	123.2313	0.145	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]2)	123.3290	0.399	3	123.2313	0.145	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(H){1|C<4>,3|C<3>}	O(C[6a]C[6a]2)	123.1900	0.000	1	123.1900	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|N<3>}	O(C[6a]C[6a]2)	124.6480	0.000	1	124.6480	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]2)	123.7870	0.000	1	123.7725	0.693	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|C<4>,1|O<2>}	O(C[6a]C[6a]2)	123.7677	1.019	3	123.7725	0.693	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|O<2>}	O(C[6a]C[6a]2)	124.2452	0.253	17	124.1857	0.083	29	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|N<3>,1|O<2>}	O(C[6a]C[6a]2)	124.0340	0.000	1	124.1857	0.083	29	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	124.1074	0.339	11	124.1857	0.083	29	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	124.7320	0.000	1	124.6480	0.423	9	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	124.0670	0.081	2	124.6480	0.423	9	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	124.8277	0.708	6	124.6480	0.423	9	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(H){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	124.6666	0.896	11	124.6666	0.804	11	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]O)2(H){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	124.2215	0.277	4	124.2215	0.077	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|H<1>,1|S<4>}	O(C[6a]C[6a]2)	123.0830	0.000	1	123.0830	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(O){1|Ir<8>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|N<3>,2|H<1>}	O(C[6a]C[6a]2)	124.3560	0.000	1	124.3560	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<2>,1|O<2>}	O(C[6a]C[6a]2)	122.7725	0.695	2	122.7725	0.483	2	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(H){1|N<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]2)	122.1305	0.301	4	122.1305	0.091	4	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	121.7070	2.019	2	121.8718	1.010	6	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	121.9543	0.544	4	121.8718	1.010	6	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	122.4335	0.622	16	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	121.8817	1.469	43	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	122.9337	0.683	23	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|Ir<8>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	120.5480	2.606	2	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|Pd<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.9965	0.433	4	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(H){1|Pt<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	123.0985	0.663	2	122.2956	1.583	90	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.8947	0.588	14	122.8947	0.346	14	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(H){1|H<1>,3|C<3>}	O(C[6a]C[6a]2)	122.6981	0.381	9	122.6981	0.145	9	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H){1|Co<6>,1|C<2>,1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	122.1020	0.000	1	120.9327	4.847	24	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H){1|Co<6>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a]2)	120.5738	2.499	17	120.9327	4.847	24	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)2(O)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]O)(H){1|Cu<5>,1|H<1>,1|N<3>,2|C<3>}	O(C[6a]C[6a]2)	121.7550	0.888	6	120.9327	4.847	24	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(O){1|Co<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	118.5240	0.000	1	118.5240	0.000	1	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Cu<5>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	119.8930	0.000	1	119.1136	0.735	5	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Os<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	118.7850	0.000	1	119.1136	0.735	5	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Ru<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	119.4450	0.000	1	119.1136	0.735	5	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Ru<9>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	117.7710	0.000	1	119.1136	0.735	5	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Zn<5>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	119.6740	0.000	1	119.1136	0.735	5	122.5143	2.944	243	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]I)(O)	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]I)(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I){1|H<1>,4|C<3>}	O(C[6a]C[6a]2)	122.7690	0.000	1	122.7690	0.000	1	123.9887	1.338	18	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]I)(O)	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]I)(C[6a]C[6a]I)(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[6a,6a]C[6a])(C[6a]C[6a]O)(I){1|I<1>,4|C<3>}	O(C[6a]C[6a]2)	122.4270	0.000	1	122.4270	0.000	1	123.9887	1.338	18	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O){1|C<3>,1|I<1>,1|O<1>}	C[6a](C[6a]C[6a]O)2(I){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	124.2476	1.220	12	124.2476	1.488	12	123.9887	1.338	18	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)2(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]I)2(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O)(I){1|C<4>,1|I<1>,3|C<3>}	O(C[6a]C[6a]2)	123.8785	0.774	2	123.8785	0.600	2	123.9887	1.338	18	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(I)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]I)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(I){1|C<3>,1|C<4>,1|I<1>}	O(C[6a]C[6a]2)	123.9365	1.009	2	123.9365	1.018	2	123.9887	1.338	18	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<2>}	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	118.6730	1.345	2	118.6730	1.809	2	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]O)(O){1|Br<1>,1|C<3>,1|O<1>}	O(C[6a]C[6a]2)	116.6065	0.693	20	116.6065	0.480	20	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|C<2>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|C<2>,1|C<3>,1|O<1>}	O(C[6a]C[6a]2)	117.9682	0.564	4	117.6332	0.461	6	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|O<1>,2|C<3>}	O(C[6a]C[6a]2)	116.9630	0.017	2	117.6332	0.461	6	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O){1|Cl<1>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]O)(O){1|Cl<1>,1|C<3>,1|O<1>}	O(C[6a]C[6a]2)	116.6142	0.618	137	116.6142	0.382	137	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<1>}	O(C[6a]C[6a]2)	116.8400	0.333	4	116.8400	0.111	4	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O){1|C<3>,1|I<1>,1|O<1>}	C[6a](C[6a]C[6a]I)(C[6a]C[6a]O)(O){1|C<3>,1|I<1>,1|O<1>}	O(C[6a]C[6a]2)	116.6322	0.809	12	116.6322	0.654	12	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O){1|C<3>,1|N<3>,1|O<1>}	O(C[6a]C[6a]2)	116.1462	1.104	8	116.1462	1.219	8	116.6536	0.519	189	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(O)	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]O)(H)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(O){1|Ir<8>,1|C<3>,1|H<1>}	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	116.5510	0.000	1	116.5510	0.000	1	116.5510	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]2)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]2)(O){1|N<3>,4|C<3>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H){1|N<3>,1|O<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.3750	0.000	1	124.3750	0.000	1	124.8644	0.409	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]C)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.5390	0.000	1	124.6557	0.010	3	124.8644	0.409	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]C)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(H){1|C<3>,2|H<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	124.7140	0.014	2	124.6557	0.010	3	124.8644	0.409	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]H)(O)	C[6a](C[5,6a]N[5,6a]C[5,5])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[5,6a]N[5,6a]C[5,5])(C[6a]N[6a]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.9800	0.000	1	125.9800	0.000	1	124.8644	0.409	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]C)(O)	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[5a,6a]C[5a,6a]2)(C[6a]N[6a]O)(H){1|C<4>,1|S<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.2960	0.000	1	125.2960	0.000	1	125.4130	0.059	3	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]H)(O)	C[6a](C[5a,6a]N[5a,6a]N[5,5a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a,6a]H)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[5a,6a]N[5a,6a]N[5,5a])(C[6a]N[6a]O)(H){1|B<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.4715	0.313	2	125.4715	0.098	2	125.4130	0.059	3	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a]O)(H){1|C<4>,1|O<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.0370	0.000	1	125.0370	0.000	1	125.2302	0.535	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6,6a]N[6,6a]C[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6,6a]N[6,6a]C[6])(C[6a]N[6a]O)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.0655	0.650	2	125.2688	0.657	5	125.2302	0.535	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6,6a]N[6,6a]C[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6,6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6,6a]N[6,6a]C[6])(C[6a]N[6a]O)(H){1|C<3>,2|H<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	124.7377	0.214	3	125.2688	0.657	5	125.2302	0.535	6	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a,6a]H)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(H){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	126.7560	0.621	5	126.7560	0.386	5	126.7560	0.386	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Br){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.1560	0.000	1	126.1560	0.000	1	125.9724	0.185	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(Br){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.5370	0.000	1	125.5370	0.000	1	125.9724	0.185	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(Br){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.2990	0.378	2	126.2990	0.143	2	125.9724	0.185	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Br)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(Br){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.5710	0.000	1	125.5710	0.000	1	125.9724	0.185	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(Cl){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.3550	0.000	1	126.3550	0.000	1	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Cl){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6350	0.000	1	125.4885	0.043	2	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(Cl){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.3420	0.000	1	125.4885	0.043	2	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O){1|Cl<1>,1|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]O)(Cl){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.5950	0.000	1	124.5950	0.000	1	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(Cl){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.0090	0.074	2	125.0090	0.005	2	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Cl)(N[6a]N[6a]C)(O){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(Cl){1|H<1>,1|N<2>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.8790	0.000	1	125.8790	0.000	1	125.4034	0.360	7	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]2)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(F){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.6530	0.000	1	125.6530	0.000	1	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.3580	0.000	1	126.3580	0.000	1	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|O<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(F){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.6440	0.000	1	126.6440	0.000	1	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.4870	0.000	1	125.5768	0.479	73	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.9348	0.626	33	125.5768	0.479	73	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.2722	0.598	36	125.5768	0.479	73	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(F){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.9910	0.085	3	125.5768	0.479	73	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]N[6a]H)(O){1|C<3>,1|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(F){1|F<1>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	122.7490	0.000	1	122.7490	0.000	1	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:F-1:	C[6a]-3:	C[6a](C[6a]C[6a]F)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(F)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]F)(N[6a]N[6a]H)(O){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(F){1|F<1>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.0730	0.696	2	124.0730	0.484	2	125.5273	0.629	79	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){5|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.6260	0.000	1	124.6260	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.1910	0.000	1	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.4748	0.176	4	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.8150	0.000	1	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){3|C<3>}	O(C[6a]C[6a]N[6a])	124.9870	0.000	1	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.9270	0.000	1	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.6275	0.576	15	125.5753	0.274	23	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|C<4>,1|N<2>,3|C<3>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.2260	0.000	1	125.2260	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.7990	0.000	1	124.0893	0.907	3	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]2)(O){1|Se<2>,1|C<4>,1|N<3>,2|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){2|C<3>}	O(C[6a]C[6a]N[6a])	123.7345	1.029	2	124.0893	0.907	3	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.4460	0.000	1	124.8460	0.320	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|C<2>,1|C<4>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.2460	0.000	1	124.8460	0.320	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.0972	0.261	5	125.0099	0.198	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.8123	0.543	3	125.0099	0.198	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.7000	0.000	1	125.0099	0.198	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.4760	0.000	1	125.0099	0.198	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.8110	0.000	1	125.7051	0.452	15	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.4454	0.652	8	125.7051	0.452	15	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.3863	0.352	3	125.7051	0.452	15	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.0147	0.203	3	125.7051	0.452	15	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.5280	0.000	1	125.5280	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|Cl<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.3100	0.000	1	124.3100	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.4043	0.299	4	126.1795	0.796	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.9548	0.407	4	126.1795	0.796	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.0395	0.530	2	126.1766	1.221	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	126.8135	0.824	2	126.1766	1.221	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.5555	0.875	2	126.1766	1.221	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|O<2>,2|N<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	127.0360	0.000	1	126.1766	1.221	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|S<2>,2|N<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	127.5600	0.000	1	126.1766	1.221	8	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H){1|C<3>,4|C<4>}	O(C[6a]C[6a]N[6a])	125.0993	0.390	7	125.0993	0.152	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(C[6a]O[6a]C)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|C<4>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)(C[6a]O[6a]C)(H){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	124.8830	0.190	2	124.8830	0.036	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.5225	0.332	2	125.7758	0.228	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.8391	0.504	8	125.7758	0.228	10	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[5a]C[6a])(C[6a]N[6a]O)(H){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.9480	0.000	1	124.9480	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|C<2>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.5270	0.000	1	124.5890	0.424	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.9405	0.515	2	124.5890	0.424	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.1788	0.398	4	124.5890	0.424	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.1852	0.434	5	125.1633	0.170	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]N[6a])	125.4670	0.000	1	125.1633	0.170	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.7500	0.000	1	125.1633	0.170	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<2>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.6597	0.443	3	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.3275	0.576	23	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.7785	0.691	2	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.0040	0.000	1	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|P<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.6630	0.000	1	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|P<4>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.2120	0.000	2	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Br<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.4330	0.000	1	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.1040	0.256	4	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.0881	0.401	26	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Cl<1>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.4793	0.624	4	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.4034	0.485	13	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|Cl<1>,1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]N[6a])	124.9655	0.016	2	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.1313	0.895	3	125.1975	0.356	85	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|N<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(H){1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	126.2730	0.000	1	126.2730	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.6536	0.271	5	124.6260	0.063	6	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.4880	0.000	1	124.6260	0.063	6	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]2)(C[6a]N[6a]O)(H){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	126.0060	0.000	1	126.0060	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<2>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6500	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.8970	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.1970	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.2124	0.862	29	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Cd<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.8520	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Co<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6594	0.804	11	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Mg<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6020	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Mn<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.7600	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Ni<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6290	0.145	3	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|Zn<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.8550	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.7661	0.842	13	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.3070	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.9760	0.000	1	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.8203	0.165	3	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.1363	1.136	9	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<2>,2|C<4>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.4445	0.271	4	125.6274	0.968	81	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C[5])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C[5])(C[6a]N[6a]O)(H){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	122.4440	0.000	2	122.4440	0.000	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|Cl<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.9633	1.038	3	125.5225	0.711	6	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|Cl<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.0817	0.341	3	125.5225	0.711	6	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.1560	0.000	1	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.8722	0.688	69	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|W<6>}	O(C[6a]C[6a]N[6a])	124.4190	0.000	1	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.8650	0.000	1	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|Zn<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.0960	0.000	1	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<2>,2|H<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	127.3605	0.161	2	125.8992	0.525	75	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.5520	0.000	1	126.7619	0.373	18	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.0480	0.000	1	126.7619	0.373	18	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.9505	0.536	14	126.7619	0.373	18	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.9035	0.281	2	126.7619	0.373	18	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N[6])(C[6a]N[6a]O)(H){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.4520	0.000	1	125.4520	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|O<2>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.9005	0.276	2	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	127.5310	0.085	2	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(H){1|Co<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	127.3100	0.000	1	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(H){1|Ni<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	127.2320	0.000	1	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|O<2>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.7220	0.129	2	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.4965	0.449	20	126.6707	0.254	28	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|O<1>}	O(C[6a]C[6a]N[6a])	124.9840	0.000	1	126.8483	0.494	13	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]N[6a])	127.0037	0.444	12	126.8483	0.494	13	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]N[6a])	127.1213	1.386	3	126.4626	1.809	5	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]C[6a]O)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|O<2>}	O(C[6a]C[6a]N[6a])	125.4745	0.373	2	126.4626	1.809	5	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(H){1|C<4>,1|N<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.7843	0.219	3	125.7843	0.048	3	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]Br)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|Br<1>,1|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]N[6a]O)(H){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.3420	0.000	1	124.3420	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|N<2>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.5145	1.589	2	124.5145	2.525	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.9970	0.000	1	124.5327	0.169	3	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<4>,1|N<2>,1|O<2>}	O(C[6a]C[6a]N[6a])	124.3005	0.117	2	124.5327	0.169	3	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]N[6a]O)(H){1|N<3>,1|O<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	123.0160	0.000	1	123.0160	0.000	1	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|N<2>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.3980	0.231	2	125.3980	0.053	2	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.4533	0.089	3	125.1071	0.269	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.3320	0.000	1	125.1071	0.269	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Cl<1>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.6620	0.000	1	125.1071	0.269	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,1|N<2>,1|N<3>}	O(C[6a]C[6a]N[6a])	125.2700	0.000	1	125.1071	0.269	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]H)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,1|N<2>,1|O<2>}	O(C[6a]C[6a]N[6a])	124.1260	0.000	1	125.1071	0.269	7	125.6431	0.877	448	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(I)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]I)(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(I){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.5770	0.000	1	125.5770	0.000	1	125.9580	0.063	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(I)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]I)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(I){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.1070	0.013	2	126.0533	0.024	4	125.9580	0.063	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](C[6a]C[6a]I)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(I)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]I)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(I){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.9995	0.243	2	126.0533	0.024	4	125.9580	0.063	5	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.7575	0.028	2	119.7575	0.001	2	120.1808	0.252	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	120.6040	0.194	2	120.6040	0.038	2	120.1808	0.252	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	127.5380	0.000	1	127.5380	0.000	1	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[5,6a]O)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[5,6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	124.7240	0.000	1	124.7240	0.000	1	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]2)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[5,6a]C[6a])	128.3260	0.000	1	128.3260	0.000	1	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<4>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	126.5950	0.000	1	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	125.9125	0.886	4	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<3>,2|C<4>}	O(C[6a]N[5,6a]C[6a])	126.2650	0.000	1	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|N<3>}	O(C[6a]N[5,6a]C[6a])	125.9000	0.000	1	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	126.7580	0.556	4	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){3|C<3>,3|C<4>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	124.7150	0.000	1	126.1797	0.664	12	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	127.1650	0.000	1	126.5583	0.682	6	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	125.0440	0.000	1	126.5583	0.682	6	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){3|C<3>,3|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	126.7853	0.425	4	126.5583	0.682	6	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]N)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>,1|S<2>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]N)(H){1|C<3>,1|C<4>}	O(C[6a]N[5,6a]C[6a])	127.3730	0.000	1	127.3730	0.000	1	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]N[5])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|N<2>}	O(C[6a]N[5,6a]C[6a])	129.0614	0.411	8	129.0614	0.169	8	127.1320	2.137	30	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]N[5a,6a]C[6a])	128.8433	0.254	3	128.8433	0.064	3	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	128.2730	0.000	1	127.3465	1.717	2	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	126.4200	0.000	1	127.3465	1.717	2	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]S[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<2>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]S[6a]C)(H){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	119.6310	0.000	1	119.6310	0.000	1	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]C[5a,6])(C[6a]C[6a]H)(O){1|B<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]N[5a,6a]C[6a])	125.5277	0.356	4	125.5277	0.127	4	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	129.8810	0.000	1	129.8810	0.000	1	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]O)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<2>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]O)(H){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	129.7360	0.000	1	129.7360	0.000	1	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]N[5a,6a]O)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]N[5a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]N[5a,6a]C[6a])	126.7043	0.390	3	126.7043	0.152	3	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]S[6a])(C[6a]N[5a,6a]O)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|N<2>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S[6a])(C[6a]N[5a,6a]O)(H){1|N<2>,3|C<3>}	O(C[6a]N[5a,6a]C[6a])	124.6240	0.000	1	124.6240	0.000	1	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]N[5a,6a]C[6a])	128.1200	0.525	6	128.2223	0.303	7	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,2|N<2>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(H){1|C<3>,1|N<2>}	O(C[6a]N[5a,6a]C[6a])	128.8360	0.000	1	128.2223	0.303	7	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>,1|S<2>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]H)(H){1|C<3>,1|N<2>}	O(C[6a]N[5a,6a]C[6a])	128.7690	0.319	3	128.7690	0.102	3	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]S[6a]C)(H)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]H)(O){1|N<2>,1|S<2>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]S[6a]C)(H){1|C<3>,1|N<2>}	O(C[6a]N[5a,6a]C[6a])	124.8250	0.288	2	124.8250	0.083	2	127.1726	4.748	28	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[5,6a]H)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6,6a]O)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[5,6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6,6a]O)(H){5|C<3>}	O(C[6a]N[6,6a]C[6a])	126.4120	0.000	1	126.4120	0.000	1	126.4120	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]Br)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(Br)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]Br)(O){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(Br){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[6,6a]C[6a])	125.0320	0.000	1	125.0320	0.000	1	125.0320	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6,6a]O)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]H)(O){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6,6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]N[6,6a]C[6a])	123.3160	0.000	1	123.3160	0.000	1	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]2)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|N<3>,2|H<1>,3|C<3>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]2)(H){1|C<4>,4|C<3>}	O(C[6a]N[6,6a]C[6a])	124.8500	0.000	1	124.8500	0.000	1	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]C)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[6,6a]C[6a])	124.1220	0.000	1	124.1220	0.000	1	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H){1|C<4>,2|C<3>}	O(C[6a]N[6,6a]C[6a])	125.5510	0.000	1	125.1135	0.610	24	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[6,6a]C[6a])	125.1339	0.809	21	125.1135	0.610	24	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[6,6a]C[6a])	125.1150	0.000	1	125.1135	0.610	24	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6,6a]O)(C[6a]C[6a]H)(H){1|H<1>,2|C<3>}	O(C[6a]N[6,6a]C[6a])	124.2470	0.000	1	125.1135	0.610	24	125.0004	0.691	27	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(O)	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a,6a]O)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6,6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]N[6a,6a]O)(H){1|O<1>,1|O<2>,3|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.8460	0.000	1	126.8460	0.000	1	126.8460	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]Cl)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]O)(Cl)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]Cl)(O){1|O<2>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]O)(Cl){1|Cl<1>,2|C<3>}	O(C[6a]N[6a,6a]C[6a])	122.5995	0.221	2	122.5995	0.049	2	123.7322	2.924	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]Cl)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]Cl)(Cl)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]Cl)(O){1|Cl<1>,2|C<3>,2|N<2>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]Cl)(Cl){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	124.8650	1.895	2	124.8650	3.591	2	123.7322	2.924	4	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]2)(C[6a]C[6a]H)(O){5|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H){1|C<2>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	121.9090	0.000	1	121.9090	0.000	1	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H){1|C<2>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.7540	0.453	2	126.7506	0.143	5	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H){1|H<1>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.8580	0.000	1	126.7506	0.143	5	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(H){5|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.6935	0.590	2	126.7506	0.143	5	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]C)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]C)(H){1|C<2>,2|C<3>}	O(C[6a]N[6a,6a]C[6a])	127.1760	0.000	1	127.1760	0.000	1	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,3|N<2>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.0160	0.000	1	125.8035	0.330	4	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|N<3>,3|N<2>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	125.3390	0.000	2	125.8035	0.330	4	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){2|C<4>,3|N<2>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.5200	0.000	1	125.8035	0.330	4	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|S<2>,2|N<2>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	126.5280	0.000	1	126.2850	1.240	3	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	125.0700	0.000	1	126.2850	1.240	3	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]H)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	127.2570	0.000	1	126.2850	1.240	3	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]N)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]N)(H){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	128.1980	0.000	1	128.1980	0.000	1	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]N[6])(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>,2|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]N[6])(H){2|C<3>,2|C<4>}	O(C[6a]N[6a,6a]C[6a])	129.1120	0.354	4	129.1120	0.125	4	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<1>}	O(C[6a]N[6a,6a]C[6a])	123.0640	0.000	1	123.0640	0.000	1	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(H){1|C<3>,1|N<3>,1|O<1>}	O(C[6a]N[6a,6a]C[6a])	124.6700	0.000	1	124.6700	0.000	1	126.5375	3.682	21	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](N[6a]C[6,6a]C)(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]C)(C[6a]C[6a]Br)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(Br){2|C<4>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.4890	0.000	1	124.4890	0.000	1	124.1445	0.237	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Br-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(Br)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]Br)(O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(Br){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.8000	0.000	1	123.8000	0.000	1	124.1445	0.237	2	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Cl-1:	C[6a]-3:	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]Cl)(O)	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]O)(Cl)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]Cl)(O){1|Cl<1>,3|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]N[6a]O)(Cl){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.0030	0.000	1	125.0030	0.000	1	125.0030	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[5,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[5,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5,6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[5,6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.9600	0.000	1	124.9600	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]O)(H){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.0835	0.323	2	124.1190	0.056	3	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5a,6a]C)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.1900	0.000	1	124.1190	0.056	3	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]C[6a])(C[6a]N[6a]O)(H){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	123.0978	0.259	5	123.0978	0.067	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]C)(C[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6,6a]C)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.0060	0.000	1	125.0060	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.3985	0.466	8	125.3275	0.173	11	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6,6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.1380	0.170	3	125.3275	0.173	11	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.1210	0.000	1	122.7880	0.111	6	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.7214	0.326	5	122.7880	0.111	6	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.9137	0.131	3	123.3808	0.884	4	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){3|C<3>}	O(C[6a]C[6a]N[6a])	124.7820	0.000	1	123.3808	0.884	4	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.2200	0.000	1	123.2200	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[3])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[3])(C[6a]C[6a]H)(O){1|O<2>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.2410	0.000	1	124.2410	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){3|C<3>}	O(C[6a]C[6a]N[6a])	123.5250	0.000	1	123.5250	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){3|C<3>}	O(C[6a]C[6a]N[6a])	125.3180	0.024	2	125.3180	0.001	2	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.3513	0.532	4	123.5536	0.209	7	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.8233	0.105	3	123.5536	0.209	7	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(H){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.5145	0.601	4	123.5145	0.361	4	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.1307	0.404	6	123.9433	0.246	23	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.8772	0.518	17	123.9433	0.246	23	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.8050	0.000	1	123.8050	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]H)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.8650	0.000	1	122.8650	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]C[3])(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]C[3])(C[6a]C[6a]H)(O){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.9590	0.000	1	124.9590	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]C[5])(C[6a]C[6a]H)(O){1|Si<4>,1|C<3>,1|N<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.8870	0.000	1	125.8870	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]C[6])(C[6a]C[6a]H)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.5490	0.000	1	125.5490	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Co)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Co)(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(H){1|Co<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.3480	0.000	1	123.3480	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Cu)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Cu)(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Cu<5>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.3480	0.507	4	122.2776	0.218	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Cu)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Cu)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Cu<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	121.9960	0.000	1	122.2776	0.218	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Ir<8>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	120.5230	2.796	2	121.3130	3.462	4	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ir)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Ir<8>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.1030	0.272	2	121.3130	3.462	4	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Mn)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Mn)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Mn<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.7870	0.000	1	122.7870	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]H)(O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|C<3>,1|N<2>,1|O<2>}	O(C[6a]C[6a]N[6a])	123.9360	0.000	1	125.1703	1.188	3	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]H)(O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|N<2>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.7875	0.302	2	125.1703	1.188	3	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ni)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ni)(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(H){1|Ni<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.9840	0.000	1	122.9840	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Pd)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Pd)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Pd<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.7285	0.561	2	122.7285	0.314	2	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Pt<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.2470	0.000	1	123.2470	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(H){1|Pt<4>,1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	122.5750	0.000	1	122.5750	0.000	1	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(H){1|Rh<8>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	118.2855	0.347	2	118.2855	0.121	2	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Rh)(C[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Rh<8>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	119.2920	1.322	3	119.2920	1.747	3	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Ru<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	120.4465	2.685	2	121.2876	3.441	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Ru<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	120.9970	0.000	1	121.2876	3.441	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:H-1:	C[6a]-3:	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Ru)(C[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(H){1|Ru<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.2740	1.764	2	121.2876	3.441	5	123.4078	2.756	104	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:I-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]I)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(I)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]I)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(I){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.2600	0.000	1	124.2600	0.000	1	124.2600	0.000	1	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[5a,6a]H)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	C[6a](N[6a]C[5a,6a]H)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.8690	0.157	2	119.8690	0.025	2	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.2990	0.173	2	119.0895	0.027	15	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<3>,1|C<4>,1|N<2>}	O(C[6a]C[6a]N[6a])	118.9710	0.071	2	119.0895	0.027	15	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.0729	0.150	11	119.0895	0.027	15	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.0580	0.000	1	119.0580	0.000	1	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O){1|C<4>,2|C<3>}	C[6a](N[6a]C[6a,6a]C)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.6900	0.000	1	119.6900	0.000	1	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	C[6a](N[6a]C[6a,6a]H)(C[6a]N[6a]O)(O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.7459	0.492	12	119.7459	0.242	12	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:1:	3:	N[6a]-3:C[6a]-3:O-1:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:	C[6a](N[6a]C[6a,6a]O)(C[6a]N[6a]O)(O)	C[6a](N[6a]C[6a,6a]O)(C[6a]N[6a]O)(O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]O)(C[6a]N[6a]O)(O){1|O<2>,2|C<3>}	C[6a](N[6a]C[6a,6a]O)(C[6a]N[6a]O)(O){1|O<2>,2|C<3>}	O(C[6a]C[6a]N[6a])	119.1980	0.000	1	119.1980	0.000	1	119.4055	0.214	32	123.4421	9.820	1660	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]C)(OH)	O(C[6a]C[5,6a]C[6a])	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]C[6a]O)(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[5,6a]O)(C[6a]O[6a]C)(OH){2|C<3>}	O(C[6a]C[5,6a]C[6a])	121.1260	0.511	2	121.1260	0.261	2	121.1260	0.261	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6,6a]O)(OH)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6,6a]O)(OH){4|C<3>}	O(C[6a]C[6,6a]C[6a])	119.7570	0.000	1	119.7570	0.000	1	119.7570	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OC)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OC){1|N<2>,1|S<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6500	0.000	1	121.6500	0.000	1	120.6345	2.062	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O)	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a,6a]O)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[5a,6a]C[5a,6a]S[5a])(C[6a]C[6a,6a]O)(OH){1|N<2>,1|S<2>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.6190	0.000	1	119.6190	0.000	1	120.6345	2.062	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OC)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OC){1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.8435	0.274	2	123.8435	0.075	2	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OH){1|O<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.8750	0.000	1	121.4100	0.432	2	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[5a]O[6a])(C[6a]C[6a,6a]O)(OH){1|S<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.9450	0.000	1	121.4100	0.432	2	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(OH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	117.8000	0.000	1	117.8000	0.000	1	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(OH){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4557	0.120	3	120.9998	0.435	5	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(OH){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.3160	0.393	2	120.9998	0.435	5	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7090	0.581	4	121.8550	0.590	21	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6541	0.670	17	121.8550	0.590	21	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC[6])	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OC[6]){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6879	0.424	9	122.6879	0.180	9	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.1830	0.000	1	120.3472	0.735	61	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5043	1.148	22	120.3472	0.735	61	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(OH){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2079	0.564	38	120.3472	0.735	61	120.9666	1.532	101	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a])	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.4220	0.000	1	123.4220	0.000	1	123.6200	0.078	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a])	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(SC[5a]){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.8180	0.000	1	123.8180	0.000	1	123.6200	0.078	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(OC)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(OC){1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	123.4310	0.847	2	123.4310	0.718	2	123.4310	0.718	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C[3])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5a,6a]N)(C[6a]C[6a]O)(CN)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]C[3])(C[6a]C[6a]C)(O){1|S<2>,2|N<3>,3|C<4>}	C[6a](C[6a]N[5a,6a]N)(C[6a]C[6a]O)(CN){1|C<4>,2|C<3>}	O(C[6a]C[6a]2)	123.0630	0.000	1	123.0630	0.000	1	123.4000	0.578	5	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(CN)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|C<2>,1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]O)2(CN){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	123.4843	0.851	4	123.4843	0.723	4	123.4000	0.578	5	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|S<2>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|H<1>,1|S<2>}	O(C[6a]C[6a]2)	115.8645	0.093	2	115.8645	0.009	2	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|C<4>,1|N<2>}	O(C[6a]C[6a]2)	118.6568	0.396	4	118.6568	0.157	4	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|F<1>,1|N<2>}	O(C[6a]C[6a]2)	121.9220	0.000	1	121.9220	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(O){1|C<3>,1|F<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]F)(C[6a]C[6a]O)(OH){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)	118.5290	0.000	1	118.5290	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(OH){1|C<3>,1|N<2>,1|O<2>}	O(C[6a]C[6a]2)	119.5300	0.421	2	119.5300	0.178	2	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	122.4420	0.000	1	122.5270	0.355	5	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	122.2855	0.863	2	122.5270	0.355	5	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	122.8110	0.624	2	122.5270	0.355	5	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC[6])	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OC[6]){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	122.4000	0.000	1	122.4000	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	121.0568	0.516	15	120.9758	0.231	26	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	121.2560	0.000	1	120.9758	0.231	26	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	120.7678	0.410	9	120.9758	0.231	26	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(OH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]2)	121.3530	0.000	1	120.9758	0.231	26	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(OH){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	119.8960	0.000	1	119.8960	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OC)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OC){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.7500	0.000	1	122.7500	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	120.6868	0.879	10	120.7026	0.733	17	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	121.3740	0.318	2	120.7026	0.733	17	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	120.4658	0.935	5	120.7026	0.733	17	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(OH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	121.3950	0.000	1	121.3950	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]O[6a]C[6])(C[6a]C[6a]O)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(O){1|O<2>,2|C<4>}	C[6a](C[6a]O[6a]C[6])(C[6a]C[6a]O)(OH){1|C<4>,2|C<3>,2|H<1>}	O(C[6a]C[6a]2)	116.1700	0.000	1	116.1700	0.000	1	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)2(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]O)2(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(OH){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	122.6967	0.556	3	122.6967	0.309	3	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)2(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(OH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]O)2(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(OH){1|C<3>,1|O<2>}	O(C[6a]C[6a]2)	122.6207	0.741	3	122.6207	0.549	3	120.7881	2.406	69	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(SS){1|C<4>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	120.8330	0.000	1	120.8330	0.000	1	120.8330	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a]C)(O)	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a]C)(O){1|H<1>,3|C<3>}	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.5190	0.000	1	125.5190	0.000	1	125.2345	0.162	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a]H)(O)	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]N[6a])(N[6a]C[6a]H)(O){4|C<3>}	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]N[6a]O)(N[6a]C[6a]){1|N<3>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	124.9500	0.000	1	124.9500	0.000	1	125.2345	0.162	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.2950	0.000	1	125.2950	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|N<3>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|C<2>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.7550	0.000	1	124.7550	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.6085	0.132	2	124.5665	0.037	4	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){1|C<2>,1|C<4>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.5245	0.295	2	124.5665	0.037	4	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.0895	1.104	2	124.4577	0.901	6	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.6418	0.979	4	124.4577	0.901	6	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|N<3>}	O(C[6a]C[6a]N[6a])	123.7320	0.000	1	123.7320	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	125.9330	0.000	1	125.9330	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<2>}	C[6a](C[6a]C[5a]N[6a])(C[6a]N[6a]O)(CN){1|H<1>,1|S<2>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.0120	0.000	1	125.0120	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.7550	0.000	1	124.6564	0.096	5	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.9130	0.000	1	124.6564	0.096	5	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.5380	0.364	3	124.6564	0.096	5	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.0680	0.089	2	125.0971	0.213	7	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.2685	0.503	4	125.0971	0.213	7	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.4700	0.000	1	125.0971	0.213	7	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.9940	0.000	1	124.9940	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|S<1>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CN){1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.9400	0.000	1	124.9400	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.4510	0.000	1	123.4510	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CN){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.2610	0.000	1	125.2610	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.4640	0.010	2	125.4640	0.000	2	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CN){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.5340	0.000	1	124.5340	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CN){1|C<3>,1|C<4>,1|N<3>}	O(C[6a]C[6a]N[6a])	126.0715	0.333	2	126.0715	0.111	2	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O){1|C<3>,1|N<3>,1|S<2>}	C[6a](C[6a]C[6a]S)(C[6a]N[6a]O)(CN){1|N<3>,2|C<3>}	O(C[6a]C[6a]N[6a])	127.0930	0.000	1	127.0930	0.000	1	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|N<2>}	O(C[6a]C[6a]N[6a])	126.8227	0.780	3	126.8560	0.410	4	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]N)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CN){1|C<3>,1|N<3>}	O(C[6a]C[6a]N[6a])	126.9560	0.000	1	126.8560	0.410	4	125.1090	0.913	41	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.6788	0.423	6	125.6788	0.179	6	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<3>,1|N<4>,1|O<1>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NN){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	121.7260	0.395	2	123.3368	2.524	5	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NN){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.4107	0.804	3	123.3368	2.524	5	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	124.5720	0.000	1	124.4032	0.440	22	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	125.6060	0.677	2	124.4032	0.440	22	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	124.2340	0.570	17	124.4032	0.440	22	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<3>,2|N<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	124.8080	0.000	1	124.4032	0.440	22	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.3000	0.000	1	124.4032	0.440	22	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(NN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(NN){1|C<2>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.0100	0.000	1	123.0100	0.000	1	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.2540	0.000	1	125.2540	0.000	1	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NO){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.4420	0.872	4	125.4420	0.761	4	124.5554	1.159	39	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]C)(O){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.7040	0.000	1	124.7040	0.000	1	125.3018	1.279	6	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]H)(O){4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){3|C<3>,4|H<1>}	O(C[6a]C[6a]N[6a])	124.4545	0.643	2	124.4545	0.413	2	125.3018	1.279	6	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]N[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]N[6a]){1|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	126.1270	0.000	1	126.1270	0.000	1	125.3018	1.279	6	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]N[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]N)(O){1|C<4>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]N[6a]){1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	127.1380	0.000	1	127.1380	0.000	1	125.3018	1.279	6	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6a])(N[6a]N[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(N[6a]C[6a]){1|C<4>,1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.9330	0.000	1	124.9330	0.000	1	125.3018	1.279	6	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]2)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OC){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.1020	0.000	1	124.1020	0.000	1	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OC[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OC[6a]){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.4520	0.000	1	123.4520	0.000	1	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]N[6a]O)(OH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.0730	0.702	4	122.0730	0.492	4	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OC){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	124.3393	0.285	3	124.3393	0.081	3	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OH){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	123.2070	0.630	4	123.2070	0.397	4	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OC){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.2293	0.391	4	123.2293	0.153	4	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(OH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.6370	0.000	1	123.6370	0.000	1	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(OH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.7585	1.108	2	124.7585	1.228	2	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(OH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.8210	0.000	1	123.8210	0.000	1	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(OC[6a])	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(O){1|C<3>,1|N<2>,1|O<2>}	C[6a](C[6a]N[6a]O)2(OC[6a]){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.6670	0.505	2	125.6670	0.255	2	123.6051	1.294	23	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](C[6a]C[6a]S)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]S)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SC){1|Cl<1>,1|C<4>,1|N<2>}	O(C[6a]C[6a]N[6a])	123.5860	0.000	1	123.5860	0.000	1	123.5860	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(CN)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O){1|C<3>,2|H<1>,3|C<4>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]C)(CN){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	126.2010	0.000	1	126.2010	0.000	1	125.9650	0.111	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(CN)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(CN){1|C<2>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	125.7290	0.000	1	125.7290	0.000	1	125.9650	0.111	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NC)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	124.8980	0.000	1	124.8980	0.000	1	124.8980	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6a]-2:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N[6a])(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(N[6a]N[6a])	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N[6a])(O){1|C<4>,1|N<2>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(N[6a]N[6a]){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]N[5,6a]C[6a])	128.2130	0.065	2	128.2130	0.004	2	128.2130	0.004	2	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a])	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a,6a]C[6])(C[6a]C[6a]S)(O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6,6a]O)(SC[6a]){1|C<4>,4|C<3>}	O(C[6a]N[6,6a]C[6a])	124.1920	0.000	1	124.1920	0.000	1	124.1920	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[6a]C[5a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]C)(C[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<2>}	C[6a](C[6a]C[5a,6a]H)(C[6a]N[6a]O)(CN){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.7120	0.000	1	123.7120	0.000	1	123.8650	0.183	11	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]O)(CN){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.1060	0.000	1	123.1060	0.000	1	123.8650	0.183	11	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[6a]C[5a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a]C[6a])(C[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)(CN){1|C<2>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.7715	0.433	4	123.7715	0.187	4	123.8650	0.183	11	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(CN){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	123.9510	0.000	1	124.1222	0.075	5	123.8650	0.183	11	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-2:	C[6a]-3:	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(CN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6,6a]C[6a])(C[6a]N[6a]O)(CN){1|C<4>,1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.1650	0.296	4	124.1222	0.075	5	123.8650	0.183	11	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(NN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(NN){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.4640	0.000	1	123.4640	0.000	1	123.4640	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]O)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(OH){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	120.0850	0.000	1	120.0850	0.000	1	121.2393	1.140	3	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]O)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(OH){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.1920	0.000	1	122.1920	0.000	1	121.2393	1.140	3	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:O-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(OH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]O)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(OH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.4410	0.000	1	121.4410	0.000	1	121.2393	1.140	3	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-2:	C[6a]-3:	C[6a](N[6a]N[6a]C[6])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a])	O(C[6a]C[6a]N[6a])	C[6a](N[6a]N[6a]C[6])(C[6a]C[6a]S)(O){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]N)(C[6a]N[6a]O)(SC[6a]){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	123.7290	0.000	1	123.7290	0.000	1	123.7290	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:2:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Se-2:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]Se)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(SeC[6a])	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]Se)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(SeC[6a]){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	121.6970	0.000	1	121.6970	0.000	1	121.6970	0.000	1	122.4866	4.929	320	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]S[6a]H)(NCH)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]N)(O){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6,6a]O)(C[6a]S[6a]H)(NCH){1|C<3>,1|C<4>}	O(C[6a]C[6,6a]C[6a])	116.7220	0.254	8	116.7220	0.065	8	116.7220	0.065	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:P-3:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]P)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(PHH)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[6])(C[6a]C[6a]P)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6,6a]O)(C[6a]C[6a]H)(PHH){1|H<1>,2|C<3>}	O(C[6a]C[6,6a]C[6a])	116.9230	0.000	1	116.9230	0.000	1	116.9230	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[4,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[4,6a]C)(O)	C[6a](C[4,6a]N[4,6a]S[4])(C[6a]C[6a,6a]O)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[4,6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[4,6a]N[4,6a]S[4])(C[6a]C[6a,6a]O)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7920	0.000	1	120.7920	0.000	1	120.7920	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H){2|N<3>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3540	0.096	2	123.3540	0.009	2	123.5383	0.107	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|N<2>,2|C<3>,2|H<1>,2|O<2>}	C[6a](C[5a]N[5a]O[5a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.9070	0.000	1	123.9070	0.000	1	123.5383	0.107	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a,6a]O)(CC[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a,6a])(C[6a]C[6a,6a]O)(CC[6a]O){5|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6510	0.000	1	122.6510	0.000	1	122.6510	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O)	C[6a](C[6a]C[6a,6a]O)(C[5a]C[5a]2)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[5a]C[6a])(O){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[5a]C[5a]2)(C[6a]O[6a]H){1|C<2>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1600	0.000	1	123.1600	0.000	1	123.1600	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9164	0.593	13	122.9628	0.354	14	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6,6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6,6a]H)(COO){1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.5660	0.000	1	122.9628	0.354	14	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CCO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CCO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5870	0.000	1	122.5870	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(COO){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.0670	0.000	1	124.0670	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CCO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CCO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.4735	0.319	2	124.4735	0.102	2	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CC[6a]N)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CC[6a]N){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8240	0.000	1	122.8240	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CNO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CNO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.8365	0.206	2	124.4698	0.139	8	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CNO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CNO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.3475	0.339	6	124.4698	0.139	8	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|N<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6137	1.726	9	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.3703	0.898	9	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.4377	1.221	93	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	125.0490	0.268	4	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|N<3>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.9060	0.000	1	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	125.5050	0.219	2	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|H<1>,2|N<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6623	0.257	9	123.3436	1.845	127	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]N)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.7233	0.457	3	124.7233	0.209	3	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.5320	0.000	1	123.4437	1.178	3	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.4820	0.000	1	123.4437	1.178	3	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,1|O<2>,1|S<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]S)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3170	0.000	1	123.4437	1.178	3	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CCH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CCH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5175	0.911	4	122.5175	0.830	4	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6910	0.000	1	123.6101	1.001	8	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.8843	0.683	7	123.6101	1.001	8	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CCO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.1055	1.283	2	124.1055	1.647	2	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.8460	1.033	3	123.8460	1.067	3	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]O){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6946	0.711	5	123.6946	0.505	5	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHN)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHN){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5918	0.536	11	122.5918	0.287	11	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3346	0.446	22	123.3346	0.199	22	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CNO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CNO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.1832	0.319	22	124.1832	0.101	22	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CN[5]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CN[5]O){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.9270	0.000	1	123.9270	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(COO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.8820	0.000	1	122.8820	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CCO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CCO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	125.4290	0.000	1	125.4290	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CHN)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CHN){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.2540	0.000	1	123.2540	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(COO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.5730	0.000	1	119.5730	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]H)(CCH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]H)(CCH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5820	0.000	1	120.5820	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]N)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]N)(COO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3750	0.000	1	123.3750	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,2|C<3>,2|S<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]S)(COO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5580	0.000	1	120.5580	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CC[6a]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CC[6a]C){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3920	0.168	2	122.3920	0.028	2	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CC[6a]N)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CC[6a]N){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6910	0.000	1	122.6910	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(COO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(COO){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3760	0.000	1	123.3760	0.000	1	123.3988	1.414	249	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[6]C[6]2)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|H<1>,2|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[6]C[6]2){1|H<1>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3210	0.000	1	123.3210	0.000	1	123.3210	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){2|O<2>,5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O){2|O<2>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.5470	0.153	2	120.5470	0.023	2	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]N[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]N[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O){7|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.9180	0.000	1	122.9180	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]C){3|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0700	0.000	1	122.0700	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7430	0.758	2	122.7430	0.575	2	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|S<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S){1|Br<1>,1|H<1>,5|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5030	0.000	1	122.5030	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]C){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0240	0.000	1	122.0240	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4780	0.281	2	122.5650	0.586	47	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H){1|H<1>,1|O<2>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2850	1.143	2	122.5650	0.586	47	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,2|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5932	0.771	31	122.5650	0.586	47	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|O<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]H){2|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7200	0.668	12	122.5650	0.586	47	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,5|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2){3|H<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6230	0.000	1	122.6230	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|N<2>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<3>,1|O<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.5710	0.000	1	123.5710	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|O<2>,4|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O){1|Br<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6260	0.000	1	122.6260	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){2|O<2>,5|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2){2|O<2>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2890	0.000	1	120.2890	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|S<2>,5|C<3>}	C[6a](C[6a]C[6a]S[6a])(C[6a]C[6a,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7130	0.000	1	120.7130	0.000	1	122.4412	0.765	60	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(NOO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(NOO){1|C<4>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	126.6010	0.000	1	126.6010	0.000	1	121.7564	5.940	7	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(NCH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(NCH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.6000	0.000	1	121.6000	0.000	1	121.7564	5.940	7	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(NHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(NHH){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.0547	0.142	3	120.0547	0.020	3	121.7564	5.940	7	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(NHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(NHH){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.6750	0.000	1	120.6750	0.000	1	121.7564	5.940	7	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(NN[5]C)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(NN[5]C){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.2550	0.000	1	123.2550	0.000	1	121.7564	5.940	7	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	N[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[5a])(O)	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]S[6a]S)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[5a])(O){1|H<1>,1|N<2>,2|S<2>,3|C<3>}	C[6a](N[5a]C[5a]N[5a])(C[6a]C[6a,6a]O)(C[6a]S[6a]S){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7545	0.221	6	120.7545	0.049	6	120.7545	0.049	6	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]O)(CCN)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]C)(C[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[5a,6a]N[5a,6a]N[5a])(C[6a]C[6a]O)(CCN){1|C<3>,1|H<1>,2|N<2>}	O(C[6a]C[6a]2)	121.0790	0.000	1	121.0790	0.000	1	121.0790	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Cu)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Cu<5>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Cu)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	123.1050	0.000	1	123.1050	0.000	1	123.4300	0.419	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Os)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Os<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Os)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	123.6120	0.000	1	123.6120	0.000	1	123.4300	0.419	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Ru)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Ru<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Ru)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	122.6050	0.000	1	123.4800	1.531	2	123.4300	0.419	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Ru)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Ru<9>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Ru)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	124.3550	0.000	1	123.4800	1.531	2	123.4300	0.419	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O)	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Zn)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]C[6])(C[6a]C[6a]H)(O){1|Zn<5>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(N[6a]C[6a]Zn)(C[6a]C[6a]O){1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	123.4730	0.000	1	123.4730	0.000	1	123.4300	0.419	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CNO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]O)(CNO){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]2)	123.3990	0.000	1	123.3990	0.000	1	122.1370	3.185	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(COO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a,6a]C[6a,6a]N[6a])(C[6a]C[6a]O)(COO){2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	120.8750	0.000	1	120.8750	0.000	1	122.1370	3.185	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CNO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|C<4>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CNO){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	122.8825	0.279	2	122.8825	0.078	2	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(CNO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(CNO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	123.4310	0.000	1	123.4310	0.000	1	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	120.9630	0.711	2	120.9630	0.506	2	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|O<2>,1|S<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]S)(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	124.4090	0.000	1	124.4090	0.000	1	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(CC[6a]2)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(O){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]O)2(CC[6a]2){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	124.2970	3.387	2	124.2970	11.472	2	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CHN)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CHN){1|C<4>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	123.9200	0.000	1	123.9200	0.000	1	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CCO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]C)(CCO){3|C<3>}	O(C[6a]C[6a]2)	121.1570	0.000	1	121.1570	0.000	1	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(COO){3|C<3>}	O(C[6a]C[6a]2)	124.4520	0.000	1	124.4520	0.000	1	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(CC[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a]O)(CC[6a]O){4|C<3>}	O(C[6a]C[6a]2)	122.3105	0.317	2	122.3105	0.101	2	122.9442	2.773	13	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NCH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]Br)(C[6a]C[6a]N)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NCH){1|Br<1>,1|C<3>,1|N<3>}	O(C[6a]C[6a]2)	118.3240	0.000	1	118.3240	0.000	1	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(NHH){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)	118.9010	0.000	1	118.9010	0.000	1	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NHH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]N)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(NHH){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)	119.6300	0.000	1	119.6300	0.000	1	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(NCH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(NCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	120.8440	0.000	1	120.8440	0.000	1	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(NHH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]O)2(NHH){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	124.6440	1.280	2	124.6440	1.638	2	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O)	C[6a](C[6a]C[6a]O)2(NOO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]O)2(NOO){1|C<3>,2|O<1>}	O(C[6a]C[6a]2)	125.7443	0.962	6	125.7443	0.926	6	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(NOO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(NOO){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]2)	125.1250	0.271	4	125.0230	0.107	5	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)2(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(NOO)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N)2(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(NOO){1|C<3>,1|N<3>,1|O<2>}	O(C[6a]C[6a]2)	124.6150	0.000	1	125.0230	0.107	5	123.9158	7.385	17	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]Co)(C[6a]C[6a]O)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(O){1|Co<6>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(N[6a]C[6a]Co)(C[6a]C[6a]O){1|O<1>,2|H<1>,3|C<3>}	O(C[6a]C[6a]2)	124.1130	0.000	1	124.1130	0.000	1	124.1130	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|C<4>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.7600	0.000	1	125.7600	0.000	1	125.5145	0.121	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O)	C[6a](C[5,6a]N[5,6a]N[5])(C[6a]N[6a]O)(CNO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[5,6a]N[5,6a]N[5])(C[6a]N[6a]O)(CNO){1|C<3>,1|H<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.2690	0.000	1	125.2690	0.000	1	125.5145	0.121	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]C[5]N[5])(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|O<1>,2|N<3>}	C[6a](C[5]C[5]N[5])(C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>,3|C<4>,4|H<1>}	O(C[6a]C[6a]N[6a])	126.2550	0.000	1	126.2550	0.000	1	125.8880	0.576	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]C[5]S[5])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	C[6a](C[5]C[5]S[5])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.1232	0.762	5	125.9935	0.566	6	125.8880	0.576	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]C[5]S[5])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	C[6a](C[5]C[5]S[5])(C[6a]N[6a]H)(C[6a]N[6a]O){1|S<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.3450	0.000	1	125.9935	0.566	6	125.8880	0.576	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<3>,1|N<3>,1|S<2>,2|H<1>}	C[6a](C[5]N[5]S[5])(C[6a]C[6a]H)(C[6a]N[6a]O){3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	124.8880	0.000	1	124.8880	0.000	1	125.8880	0.576	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C[6a])(N[6a]C[6a]2)(O)	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a,6a]C[6a])(N[6a]C[6a]2)(O){7|C<3>}	C[6a](C[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|N<3>,3|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	126.0575	0.009	2	126.0575	0.000	2	126.0575	0.000	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]C)(O)	C[6a](C[5a]C[5a]N[5a])(C[6a]N[6a]O)2	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]C)(O){1|C<3>,1|O<1>,1|O<2>,2|N<3>}	C[6a](C[5a]C[5a]N[5a])(C[6a]N[6a]O)2{1|H<1>,1|N<2>,2|C<3>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.1850	0.000	1	125.1850	0.000	1	125.3337	0.379	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]H)(O)	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	C[6a](C[5a]C[5a]O[5a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.4080	0.851	2	125.4080	0.725	2	125.3337	0.379	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6a]C[6,6a]N[6])(N[6a]N[6a]H)(O)	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]O)(N[6]C[6]2)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6,6a]N[6])(N[6a]N[6a]H)(O){1|C<3>,1|N<3>,2|C<4>}	C[6a](C[6,6a]C[6,6a]N[6])(C[6a]N[6a]O)(N[6]C[6]2){1|N<2>,1|N<3>,4|C<4>,5|H<1>}	O(C[6a]C[6a]N[6a])	125.0480	0.000	1	125.0480	0.000	1	125.0480	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O)	C[6a](C[6]C[6,6a]C[6])(C[6a]N[6a]O)2	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	C[6a](C[6]C[6,6a]C[6])(C[6a]N[6a]O)2{2|C<4>,5|C<3>}	O(C[6a]C[6a]N[6a])	124.7965	0.647	2	124.7965	0.419	2	125.1370	0.557	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]N[6a]H)(O)	C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]N[6a]H)(O){1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6]C[6]N[6])(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	125.8180	0.000	1	125.8180	0.000	1	125.1370	0.557	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]N)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a,6a]C)(N[6a]C[6a]N)(O){3|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,1|N<3>,3|C<3>}	O(C[6a]C[6a]N[6a])	128.0290	0.000	1	128.0290	0.000	1	128.0290	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O)	C[6a](C[6a,6a]C[3x6a]O[6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a,6a]C)(O){1|O<2>,4|C<3>}	C[6a](C[6a,6a]C[3x6a]O[6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	123.5040	0.000	1	123.5040	0.000	1	124.7775	3.244	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O)	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]N[6a])(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a,6a]C[6a])(N[6a]C[6a]H)(O){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a,6a]N[6a,6a]C[6a])(C[6a]C[6a]N[6a])(C[6a]N[6a]O){3|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	126.0510	0.000	1	126.0510	0.000	1	124.7775	3.244	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[5a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6,6a]C)(O)	C[6a](C[6a]C[6,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a]C[6a])(N[6a]C[6,6a]C)(O){1|C<4>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6,6a]C[5a])(C[5a]C[5a]S[5a])(C[6a]N[6a]O){1|H<1>,1|S<2>,2|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.7440	0.000	1	123.7440	0.000	1	123.7440	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6]C[5a,6]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]C)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6]C[5a,6]2)(C[6a]N[6a]O){1|C<4>,2|N<3>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.0700	0.000	1	123.0700	0.000	1	123.0700	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCO){1|S<2>,2|C<3>}	O(C[6a]C[6a]N[6a])	128.0840	0.000	1	128.0840	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){3|C<3>}	O(C[6a]C[6a]N[6a])	126.9550	0.000	1	126.9550	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]N[6a]O)(CC[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|O<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]N[6a]O)(CC[6a]O){4|C<3>}	O(C[6a]C[6a]N[6a])	124.5410	0.000	1	124.5410	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.6570	0.283	4	124.6570	0.080	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CNO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CNO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.7410	0.000	1	126.7410	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.4850	0.000	1	126.4850	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCC){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	125.1370	0.000	1	125.1370	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	126.7960	0.000	1	125.6660	2.554	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCO){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.5360	0.000	1	125.6660	2.554	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHN){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.4995	1.163	2	124.4995	1.353	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.4640	0.000	1	124.6343	1.067	3	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHO){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.2195	0.282	2	124.6343	1.067	3	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(CCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(CCH){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	123.9468	0.651	12	123.9468	0.423	12	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(CCN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(CCN){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.3303	0.521	6	125.3303	0.271	6	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(CCO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(CCO){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	123.8650	1.725	4	123.8650	2.977	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(CC[6a]H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>}	C[6a](C[6a]N[6a]O)2(CC[6a]H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.7205	1.098	2	124.7205	1.206	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6]H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6]H){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.9280	0.024	2	124.9280	0.001	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CNO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CNO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.8060	0.141	2	125.8060	0.020	2	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.4460	0.000	1	124.3963	0.043	7	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.3880	0.226	6	124.3963	0.043	7	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CC[6a]C)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CC[6a]C){1|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.3320	0.000	1	125.3320	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.9645	0.080	4	125.9645	0.006	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.8240	1.505	3	123.8240	2.264	3	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCP)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCP){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	121.5620	0.000	1	121.5620	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CClC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CClC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.5010	0.000	1	126.5010	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.5540	0.563	3	125.8743	0.622	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.8350	0.000	1	125.8743	0.622	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.6975	1.751	10	126.9120	3.265	11	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<2>,2|H<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(COO){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	129.0570	0.000	1	126.9120	3.265	11	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.1220	0.000	1	126.1220	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6a]N)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6a]N){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.1070	0.000	1	123.1070	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CHN){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.1990	0.000	1	126.1990	0.000	1	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(CCN)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(CCN){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.0468	0.307	4	126.0468	0.094	4	125.1805	2.163	84	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(C[6]C[6]2)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(C[6]C[6]2){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.2890	0.000	1	124.2890	0.000	1	125.9008	0.527	9	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(C[6]C[6]2)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	C[6a](C[6a]N[6a]O)2(C[6]C[6]2){2|C<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	126.1022	0.430	8	126.1022	0.185	8	125.9008	0.527	9	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)2	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)2{2|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	129.1874	0.287	8	129.1874	0.082	8	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[5a,6a]C[6a,6a])(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O){1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6a]C[5a,6a]C[6a,6a])(C[6a]N[6a]N)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6a]N[6a])	125.0540	0.000	1	125.0540	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	125.4347	0.232	3	125.4347	0.054	3	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)2	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]O)2{1|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	125.2100	0.000	1	125.2100	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[5a,6a]C[6a])(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	O(C[6a]C[6a]N[6a])	127.0410	0.000	1	127.0410	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O){1|C<4>,1|F<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]F)(C[6a]N[6a]O){3|C<3>,4|H<1>}	O(C[6a]C[6a]N[6a])	124.3195	0.165	2	124.3195	0.027	2	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O){1|C<4>,1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.9240	0.000	1	124.9240	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<4>,3|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	125.7223	0.866	3	125.7223	0.750	3	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]N[6a]C)(O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|N<2>,1|N<3>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.3970	0.000	1	126.3970	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]N[6a]C)(O){1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a]H)(C[6a]N[6a]O){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	126.6330	0.000	1	126.6330	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]2)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]2)(N[6a]N[6a]H)(O){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(C[6a]N[6a]O){1|N<2>,1|N<3>,2|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	124.7100	0.000	1	124.7100	0.000	1	126.7643	3.767	23	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NSS)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]2)(O){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NSS){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.1560	0.000	1	126.1560	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NCH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.4005	0.161	4	123.4005	0.026	4	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	128.7225	0.817	2	127.7423	1.590	4	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,1|C<4>,1|N<3>}	O(C[6a]C[6a]N[6a])	127.1230	0.000	1	127.7423	1.590	4	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.4010	0.000	1	127.7423	1.590	4	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	127.0420	0.000	1	127.0420	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCH){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.9390	0.000	1	125.9390	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC[6]C)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC[6]C){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.0780	0.000	1	124.3037	0.666	3	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC[6]C)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NC[6]C){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	123.9165	0.658	2	124.3037	0.666	3	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCuO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCuO){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	126.1780	0.470	2	126.1780	0.220	2	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NNiC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NNiC){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.2815	0.418	2	125.2815	0.175	2	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NOO){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	125.9650	0.000	1	125.9650	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NZnC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NZnC){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.6850	0.000	1	125.6850	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(NCdO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(NCdO){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	125.2800	0.000	1	125.2800	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,1|H<1>,1|N<3>}	O(C[6a]C[6a]N[6a])	128.4800	0.000	1	128.0393	0.191	3	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	127.8190	0.300	2	128.0393	0.191	3	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NOO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	128.0650	0.506	6	128.0650	0.256	6	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCC)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCC){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.3260	0.000	1	125.3260	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	127.7110	0.188	2	127.7110	0.035	2	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NOO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(NOO){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.2890	0.000	1	126.2890	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(NHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|S<4>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(NHH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.2610	0.000	1	123.2610	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(NCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]O)2(NCH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.6405	0.224	2	126.6405	0.050	2	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(NCoO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(NCoO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	126.3620	0.000	1	126.3620	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(NCuO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(NCuO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.5150	0.000	1	125.5150	0.000	1	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(NCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]N[6a]H)(O){1|C<3>,1|F<1>}	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(NCH){1|F<1>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	120.9185	0.018	2	120.9185	0.000	2	126.0066	4.093	41	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[5]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[5])(N[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(N[5]C[5]2)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[5])(N[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(N[5]C[5]2){1|C<3>,1|H<1>,2|O<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.2448	0.228	5	125.2448	0.052	5	125.2448	0.052	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](C[6a]C[6a]N[6])(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(N[6]C[6]2)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N[6])(N[6a]N[6a]H)(O){1|C<3>,1|F<1>,2|C<4>}	C[6a](C[6a]C[6a]F)(C[6a]N[6a]O)(N[6]C[6]2){1|F<1>,1|N<2>,2|C<4>,5|H<1>}	O(C[6a]C[6a]N[6a])	123.9520	0.000	1	123.9520	0.000	1	123.9520	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(CC[6a]H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a]C)(CC[6a]H){1|C<3>,1|C<4>,1|O<1>}	O(C[6a]C[6a]N[6a])	122.3900	0.058	2	122.3900	0.003	2	121.8623	0.489	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(CC[5a]H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(CC[5a]H){1|C<3>,1|H<1>,1|O<1>}	O(C[6a]C[6a]N[6a])	121.7530	0.000	1	121.7530	0.000	1	121.8623	0.489	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:N[6a]-3:C-3:	C[6a]-3:	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(CC[6a]H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]N[6a]C)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]N[6a]O)(N[6a]C[6a]H)(CC[6a]H){1|C<3>,1|H<1>,1|O<1>}	O(C[6a]C[6a]N[6a])	120.9160	0.000	1	120.9160	0.000	1	121.8623	0.489	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(COO)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]C)(O){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(COO){1|C<4>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	124.4220	0.000	1	124.4220	0.000	1	125.0830	0.431	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[5,6a]O)(CNO)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]C)(O){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[5,6a]O)(CNO){1|C<4>,2|C<3>}	O(C[6a]N[5,6a]C[6a])	125.3033	0.596	3	125.3033	0.355	3	125.0830	0.431	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(C[6a]C[6a]2)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)(O){2|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[5,6a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]N[5,6a]C[6a])	123.9400	0.000	1	123.9400	0.000	1	125.6920	3.476	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]2)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a,6a]C[5])(C[6a]C[6a]2)(O){1|C<4>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[5,6a]O)(C[6a]C[6a]2){1|C<4>,2|H<1>,6|C<3>}	O(C[6a]N[5,6a]C[6a])	124.5092	0.158	4	124.5092	0.025	4	125.6920	3.476	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5,5])(C[6a]C[6a]2)(O){1|H<1>,1|N<2>,1|N<3>,1|S<2>,2|C<3>,2|C<4>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]S){1|C<4>,2|H<1>,3|C<3>}	O(C[6a]N[5,6a]C[6a])	127.3700	0.424	2	127.3700	0.180	2	125.6920	3.476	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(O){1|C<4>,1|O<1>,2|C<3>,2|H<1>,2|N<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]N[5,6a]C[6a])	128.8190	0.000	1	128.8190	0.000	1	125.6920	3.476	8	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NCH)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NCH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	124.7690	0.000	1	124.5020	0.143	2	124.5020	0.143	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NCH)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]N)(O){1|C<4>,1|S<3>,2|C<3>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]H)(NCH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]N[5,6a]C[6a])	124.2350	0.000	1	124.5020	0.143	2	124.5020	0.143	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(CHO)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]2)(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]C[6a]H)(CHO){1|H<1>,2|C<3>}	O(C[6a]N[5a,6a]C[6a])	128.5130	0.000	1	128.5130	0.000	1	129.1700	0.289	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CHO)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CHO){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	128.9540	0.000	1	128.9540	0.000	1	129.1700	0.289	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]H)(CC[6a]O)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]C[5a])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|S<2>,2|H<1>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]H)(CC[6a]O){2|C<3>}	O(C[6a]N[5a,6a]C[6a])	129.6065	0.086	2	129.6065	0.007	2	129.1700	0.289	4	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(COO)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O){1|C<3>,1|N<2>,1|S<2>,2|C<4>}	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(COO){2|C<3>}	O(C[6a]N[6,6a]C[6a])	125.2880	0.000	1	125.2880	0.000	1	125.2880	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCO)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCO){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	128.1200	0.000	1	128.1200	0.000	1	128.1960	0.004	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CC[6a]O)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<2>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CC[6a]O){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	128.2340	0.000	2	128.2340	0.000	2	128.1960	0.004	3	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){2|H<1>,5|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]C[6a]H){3|H<1>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	127.3557	0.167	3	127.3557	0.028	3	128.1294	1.140	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	129.3730	0.000	1	129.3730	0.000	1	128.1294	1.140	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]O[6a]O){2|H<1>,4|C<3>}	O(C[6a]N[6a,6a]C[6a])	129.2070	0.000	1	129.2070	0.000	1	128.1294	1.140	5	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[5,6a]C)(O)	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[5,6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[5,6a]C[5,6a,6a]C[5])(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a]N[6a])	123.0290	0.000	1	123.0290	0.000	1	123.0290	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(O)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a,6a]C)(O){4|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,1|N<2>,3|C<3>}	O(C[6a]C[6a]N[6a])	125.8330	0.000	1	125.8330	0.000	1	125.8330	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]Cl)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6,6a]H)(C[6a]C[6a]C)(O){1|Cl<1>,1|C<3>,1|C<4>}	C[6a](C[6a]C[6,6a]Cl)(C[6a]N[6a]O)(COO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.5140	0.000	1	124.5140	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CNO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CNO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.0970	0.976	2	122.0970	0.952	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.5330	0.000	1	121.5330	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCO){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	121.4740	0.000	1	121.4740	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CC[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CC[6a]O){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	121.4275	0.455	2	121.4275	0.207	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.3590	0.000	1	122.3590	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.2440	0.000	1	124.2440	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CNO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CNO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.8810	0.065	2	122.8810	0.004	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(COO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.8770	1.922	2	122.8770	3.694	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CC[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CC[6a]O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.8070	0.000	1	122.8070	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCO){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.7880	0.232	2	122.7880	0.054	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(COO){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.9080	0.000	1	122.9080	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CCH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CCH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.3830	0.000	1	124.3830	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CCO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.3230	0.000	1	125.3230	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHN)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHN){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.4620	0.610	4	123.4620	0.372	4	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.7450	0.000	1	125.7450	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]N[6a]O)(COO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.2195	1.242	2	124.2195	1.544	2	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.7830	0.000	1	124.7830	0.000	1	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CC[5]O){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.5300	0.360	3	124.5300	0.129	3	123.3364	1.683	30	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|O<1>,2|N<3>,4|C<3>}	C[6a](C[6a]N[5,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	128.0580	0.000	1	128.0580	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[5a,6a]H)(C[6a]C[6a]2)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.3400	0.000	1	123.3400	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O){5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,6|C<3>}	O(C[6a]C[6a]N[6a])	122.6148	0.196	4	122.6148	0.038	4	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O){1|Cl<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]Cl)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	121.9080	0.000	1	121.9080	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.3600	0.000	1	123.3600	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O){1|N<2>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]N)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.0365	0.403	4	123.0365	0.162	4	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]2)(O){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,2|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.2890	0.000	1	123.2890	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){7|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O){2|H<1>,7|C<3>}	O(C[6a]C[6a]N[6a])	123.3050	0.000	1	123.3050	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(O){1|H<1>,6|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	123.6820	0.000	1	123.6820	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O){5|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,6|C<3>}	O(C[6a]C[6a]N[6a])	123.1145	0.295	2	123.1145	0.087	2	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.3145	0.272	2	124.3145	0.074	2	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O){1|O<2>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.3730	0.000	1	123.3730	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]2)(O){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]2)(C[6a]N[6a]O){3|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	126.3140	0.000	1	126.3140	0.000	1	123.5282	1.888	21	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(NCH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(NCH){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.4950	0.000	1	121.4950	0.000	1	121.1185	0.284	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(NHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]N)(O){1|N<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(NHH){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	120.7420	0.000	1	120.7420	0.000	1	121.1185	0.284	2	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:N[6]-3:	C[6a]-3:	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]N[6])(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(N[6]C[6]2)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]N[6a])(C[6a]C[6a]N[6])(O){1|H<1>,3|C<3>,3|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(N[6]C[6]2){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	O(C[6a]C[6a]N[6a])	123.3270	0.000	1	123.3270	0.000	1	123.3270	0.000	1	123.9352	4.461	651	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6,6a]C[6,6a]C[4,6])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(CH3)	O(C[6a]C[6,6a]C[6a])	C[6a](C[6,6a]C[6,6a]C[4,6])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,4|C<4>}	C[6a](C[6a]C[6,6a]O)(C[6a]O[6a]C)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6,6a]C[6a])	123.2815	0.265	2	123.2815	0.070	2	123.2815	0.070	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a,6a]O)(CH3){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1865	0.005	2	121.1865	0.000	2	120.9180	0.216	3	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O)	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a,6a]O)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a,6a]C[6a,6a]S[6a])(C[6a]C[6a,6a]O)(CH3){1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.3810	0.000	1	120.3810	0.000	1	120.9180	0.216	3	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[3x6a]C[6a])(C[6a]C[6a]C)(O){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a,6a]O)(CC3){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.7430	0.000	1	121.7430	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CC3){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.9800	0.000	1	123.9800	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(CH3){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6140	0.000	1	122.6140	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CHHO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]H)(CHHO){1|H<1>,2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1100	0.000	1	123.1100	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CCHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CCHH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2050	0.000	1	121.2050	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CH3){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5133	0.391	3	121.4778	2.205	5	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CH3){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	119.9245	0.685	2	121.4778	2.205	5	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CHHN)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(CHHN){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.9450	0.000	1	121.9450	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]HO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]HO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.8990	0.000	1	121.8990	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5a]2H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5a]2H){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1615	0.651	4	123.1615	0.424	4	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6]HH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6]HH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3490	0.000	1	122.3490	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]CH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]CH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4790	0.000	1	122.4790	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]HH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[6a]HH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7980	0.013	2	122.7980	0.000	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CH3){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.7230	0.042	2	122.7230	0.002	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHHO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CHHO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.4740	0.000	1	123.4740	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]N)(CH3){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.2470	0.000	1	121.2470	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|C<3>,3|O<2>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]O)(CCCO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.1520	0.000	1	121.1520	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.0920	0.000	1	120.1665	0.011	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|S<2>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(CCHH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2410	0.000	1	120.1665	0.011	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]H)(CC[6a]HH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|S<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]H)(CC[6a]HH){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.7430	0.000	1	120.7430	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(CH3){5|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.1240	0.000	1	122.1240	0.000	1	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.0385	0.827	2	121.7495	0.347	4	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CCHH){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4605	0.155	2	121.7495	0.347	4	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CH3){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.3550	0.000	1	121.8225	4.697	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CH3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){2|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(CH3){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.2900	0.000	1	121.8225	4.697	2	122.0605	1.279	35	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[5]C[5]2H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[5]C[5]2H){1|C<2>,1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.4390	0.000	1	121.4390	0.000	1	121.2100	0.105	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[5]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[5]C[5]2S)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,1|S<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[5]C[5]2S){2|O<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	120.9810	0.000	1	120.9810	0.000	1	121.2100	0.105	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C[6]-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[6]N[6]2H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,2|C<3>,2|N<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(C[6]N[6]2H){1|S<4>,2|H<1>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2590	0.380	2	122.2590	0.145	2	122.2590	0.145	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]C)(SC[6a]OO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	124.0835	0.496	6	124.0835	0.246	6	123.6486	0.826	8	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]S)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SC[6a]OO){1|H<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3440	0.102	2	122.3440	0.010	2	123.6486	0.826	8	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(SiC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(SiC3){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.6120	0.000	1	122.5905	0.001	2	121.8197	2.089	6	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(SiC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]C)(SiC3){3|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5690	0.000	1	122.5905	0.001	2	121.8197	2.089	6	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(SiC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]S[6a]C)(SiC3){2|C<3>}	O(C[6a]C[6a,6a]C[6a])	118.8890	0.000	1	118.8890	0.000	1	121.8197	2.089	6	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SiC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]C[6a,6a]O)(SiC3){5|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3640	0.000	1	122.3640	0.000	1	121.8197	2.089	6	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O)	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(SiC3)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]Si)(O){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]O[6a])(C[6a]C[6a,6a]O)(SiC3){4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2420	0.113	2	122.2420	0.013	2	121.8197	2.089	6	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[5,6a]N[5,6a]C[5])(C[6a]C[6a]O)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[5,6a]N[5,6a]C[5])(C[6a]C[6a]O)(CH3){1|C<4>,1|N<3>,1|S<1>,2|C<3>}	O(C[6a]C[6a]2)	119.7280	0.000	1	119.7280	0.000	1	119.7280	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C[3]-4:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C[3])(C[6a]C[6a]C)(O)	C[6a](C[5a,6a]N[5a,6a]S[5a])(C[6a]C[6a]O)(C[3]C[3]2C)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5a,6a]C[3])(C[6a]C[6a]C)(O){1|S<2>,2|N<3>,3|C<4>}	C[6a](C[5a,6a]N[5a,6a]S[5a])(C[6a]C[6a]O)(C[3]C[3]2C){2|C<4>,3|C<2>,3|C<3>}	O(C[6a]C[6a]2)	121.8070	0.000	1	121.8070	0.000	1	121.8070	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(O)	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a,6a]C)(C[6a]C[6a]O)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[6a,6a]C[6a,6a]O[6a])(C[6a]C[6a]O)(CH3){1|N<2>,1|O<2>,2|C<3>}	O(C[6a]C[6a]2)	122.6890	0.525	4	122.6890	0.276	4	122.6890	0.276	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5,6a]H)(C[6a]C[6a]O)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[5,6a]C)(C[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]N[5,6a]H)(C[6a]C[6a]O)(CH3){1|C<4>,2|C<3>}	O(C[6a]C[6a]2)	121.6640	0.000	1	121.6640	0.000	1	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<4>,1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.9590	0.000	1	122.9590	0.000	1	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHS)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CCHS){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	121.7580	0.000	1	121.7580	0.000	1	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CCHH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CCHH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.3380	0.000	1	122.3380	0.000	1	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CC[6]HH)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(O){1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]H)(CC[6]HH){1|C<3>,1|H<1>}	O(C[6a]C[6a]2)	122.4895	0.260	2	122.4895	0.067	2	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]C)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]2)	121.4810	0.072	2	121.4810	0.005	2	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)2(O)	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)2(O){1|C<3>,2|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]O[6a]O)(CH3){1|C<3>,1|C<4>}	O(C[6a]C[6a]2)	121.7320	0.199	2	121.7320	0.040	2	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]2)	C[6a](C[6a]N[6a]Cl)(C[6a]C[6a]C)(O){1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CCHH){1|Cl<1>,1|H<1>,1|N<2>}	O(C[6a]C[6a]2)	124.5840	0.000	1	124.5840	0.000	1	122.2462	0.849	11	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:S-4:	C[6a]-3:	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(O){1|N<3>,2|H<1>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]H)(SO3){1|C<3>,2|H<1>}	O(C[6a]C[6a]2)	122.1940	0.000	1	122.1940	0.000	1	122.1940	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]C)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]O)(N[6a]C[6a]H)(CH3){1|H<1>,2|C<3>}	O(C[6a]C[6a]2)	119.8470	0.000	1	119.8470	0.000	1	121.6115	6.227	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:C[6a]-3:O-1:	C[6a]-3:N[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CH3)	O(C[6a]C[6a]2)	C[6a](C[6a]C[6a]S)(C[6a]N[6a]C)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]O)(N[6a]C[6a]C)(CH3){1|C<3>,1|H<1>,1|S<2>}	O(C[6a]C[6a]2)	123.3760	0.000	1	123.3760	0.000	1	121.6115	6.227	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]2)(O)	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]2)(O){5|C<3>}	C[6a](C[5,6a]C[5,6a]2)(C[6a]N[6a]O)(CCHH){1|Si<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	123.9860	0.000	1	123.9860	0.000	1	123.7218	0.058	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]2)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]2)(O){2|C<4>,3|C<3>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(CH3){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.7245	0.176	2	123.7245	0.031	2	123.7218	0.058	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[5,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O)	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5,6a]C)(N[6a]C[6a]C)(O){1|C<3>,2|C<4>}	C[6a](C[5,6a]C[5,6a]C[5])(C[6a]N[6a]O)(CH3){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	123.4520	0.000	1	123.4520	0.000	1	123.7218	0.058	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[5a,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]C)(O)	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[5a,6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|O<2>}	C[6a](C[5a,6a]C[5a,6a]O[5a])(C[6a]N[6a]O)(CH3){1|C<4>,3|C<3>}	O(C[6a]C[6a]N[6a])	124.2420	0.000	1	124.2420	0.000	1	124.2420	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6,6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6,6a]N[6,6a]N[6])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6,6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6,6a]N[6,6a]N[6])(C[6a]N[6a]O)(CH3){1|C<3>,1|H<1>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.3290	0.000	1	125.3290	0.000	1	125.3290	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.5440	0.000	1	124.5440	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]N[6a])(C[6a]N[6a]O)(CH3){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.3800	0.000	1	124.3800	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]O)2(CC3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|Fe<8>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]N[6a]O)2(CC3){3|C<3>}	O(C[6a]C[6a]N[6a])	127.7530	0.966	4	127.7530	0.934	4	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]O)2(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|Fe<8>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]N[6a]O)2(CH3){3|C<3>}	O(C[6a]C[6a]N[6a])	126.1505	0.302	2	127.3346	0.955	8	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]O)2(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]N[6a]O)2(CH3){3|C<3>}	O(C[6a]C[6a]N[6a])	128.1533	0.470	4	127.3346	0.955	8	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O)	C[6a](C[6a]N[6a]O)2(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]2)(O){1|Ni<7>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]N[6a]O)2(CH3){3|C<3>}	O(C[6a]C[6a]N[6a])	126.8815	0.187	2	127.3346	0.955	8	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<2>,2|C<4>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	126.4550	0.000	1	126.4550	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.3500	0.647	19	124.8377	1.312	24	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.7798	0.514	4	124.8377	1.312	24	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	126.3350	0.000	1	124.8377	1.312	24	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<2>,1|N<3>,1|S<2>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6]HH){1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	123.3220	0.000	1	123.3220	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6a]2H)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6a]2H){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.6178	0.656	6	124.6178	0.430	6	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]O)2(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|C<3>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]O)2(CH3){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	126.5373	0.316	6	126.5373	0.100	6	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	124.6995	0.250	2	124.6995	0.062	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CHHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CHHO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.8040	0.000	1	123.8040	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCCH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.7260	0.431	2	126.7260	0.186	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|S<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.7433	0.414	3	124.4964	0.266	8	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.3482	0.553	5	124.4964	0.266	8	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<3>,1|C<4>,1|N<2>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.1860	0.488	3	124.1860	0.238	3	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|C<4>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]C)(C[6a]N[6a]O)(CH3){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.7845	0.234	2	125.7845	0.055	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(CCCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|Cl<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]Cl)(C[6a]N[6a]O)(CCCH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.4340	0.000	1	124.4340	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.3670	0.000	1	125.2515	0.027	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.1360	0.000	1	125.2515	0.027	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCHO){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	122.8160	0.000	1	122.8160	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCo2C)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CCo2C){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.0260	0.000	1	126.0260	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CF3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CF3){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.0600	0.000	1	125.1850	0.031	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CF3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CF3){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	125.3100	0.000	1	125.1850	0.031	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[6a]C[6a]N[6a])	124.7874	0.681	106	124.8030	0.700	124	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.5932	1.657	12	124.8030	0.700	124	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	125.1043	0.791	4	124.8030	0.700	124	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|Rh<6>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.2890	0.174	2	124.8030	0.700	124	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CHHO){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.6350	0.000	1	124.6350	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CCHH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.8950	0.000	1	123.8950	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<2>,2|N<3>}	C[6a](C[6a]N[6a]N)(C[6a]N[6a]O)(CC[6]HH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.2220	0.000	1	126.2220	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|S<2>}	C[6a](C[6a]N[6a]O)(C[6a]N[6a]S)(CCHH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.3130	1.208	2	124.3130	1.459	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(CCCH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(CCCH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.7225	0.343	2	124.7225	0.118	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](C[6a]N[6a]O)2(CCHH){1|Pd<4>,1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	123.1530	0.000	1	123.1530	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(CC[6a]CH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|H<1>,1|N<2>,1|O<2>}	C[6a](C[6a]N[6a]O)2(CC[6a]CH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	126.5460	0.201	3	126.5460	0.040	3	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]O)2(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]H)(O){1|N<2>,2|O<2>}	C[6a](C[6a]N[6a]O)2(CC[6a]HH){1|C<3>,1|H<1>}	O(C[6a]C[6a]N[6a])	125.5800	0.000	1	125.5800	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|C<4>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.1555	0.387	4	125.1555	0.150	4	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CC[6a]2O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O){1|C<3>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CC[6a]2O){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.9395	0.571	2	124.9395	0.326	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O)	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CC[6a]HO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]C)(O){1|C<3>,1|O<2>}	C[6a](C[6a]C[6a]O)(C[6a]N[6a]O)(CC[6a]HO){1|C<4>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	124.2070	0.000	1	124.2070	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	123.8055	0.114	2	123.8055	0.013	2	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CH3){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]C[6a]N[6a])	125.3780	0.000	1	125.3780	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CHHO)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]N[6a]H)(O){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(CHHO){1|N<2>,2|H<1>}	O(C[6a]C[6a]N[6a])	124.0460	0.000	1	124.0460	0.000	1	125.0038	1.220	224	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:N-4:	C[6a]-3:	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NRuHH)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]N)(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(NRuHH){1|C<3>,2|H<1>}	O(C[6a]C[6a]N[6a])	122.8180	0.000	1	122.8180	0.000	1	122.8180	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6a]-3:Si-4:	C[6a]-3:	C[6a](C[6a]C[6a]Si)(N[6a]C[6a]S)(O)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SiC3)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]Si)(N[6a]C[6a]S)(O){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]O)(SiC3){1|C<3>,1|H<1>,1|S<4>}	O(C[6a]C[6a]N[6a])	125.9530	0.000	1	125.9530	0.000	1	125.9530	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[5,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]O)(CC[6a]HH)	O(C[6a]N[5,6a]C[6a])	C[6a](N[5,6a]C[5,6a]C[5])(C[6a]C[6a]C)(O){1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|H<1>}	C[6a](C[6a]N[5,6a]O)(C[6a]N[6a]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[6a]N[5,6a]C[6a])	127.4725	0.004	2	127.4725	0.000	2	127.4725	0.000	2	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[5a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CCHH)	O(C[6a]N[5a,6a]C[6a])	C[6a](N[5a,6a]C[5a,6a]N[5a])(C[6a]C[6a]C)(O){1|C<4>,1|N<3>,2|C<3>}	C[6a](C[6a]N[5a,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|H<1>,1|N<2>}	O(C[6a]N[5a,6a]C[6a])	125.6940	0.000	1	125.6940	0.000	1	125.6940	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH){1|H<1>,2|C<3>}	O(C[6a]N[6,6a]C[6a])	126.9820	0.000	1	125.6135	0.939	4	125.6135	0.939	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH)	O(C[6a]N[6,6a]C[6a])	C[6a](N[6,6a]C[6,6a]C[6])(C[6a]C[6a]C)(O){1|N<2>,2|H<1>,3|C<4>}	C[6a](C[6a]N[6,6a]O)(C[6a]N[6a]C)(CCHH){1|C<3>,1|C<4>}	O(C[6a]N[6,6a]C[6a])	125.1573	0.400	3	125.6135	0.939	4	125.6135	0.939	4	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(CH3)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(CH3){1|C<4>,2|C<3>}	O(C[6a]N[6a,6a]C[6a])	124.6360	0.000	1	124.7820	0.043	2	125.5627	1.850	3	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(CH3)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|H<1>,4|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]C[6a]H)(CH3){3|C<3>}	O(C[6a]N[6a,6a]C[6a])	124.9280	0.000	1	124.7820	0.043	2	125.5627	1.850	3	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCHH)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[6a]N[6a]C)(CCHH){2|C<3>}	O(C[6a]N[6a,6a]C[6a])	127.1240	0.000	1	127.1240	0.000	1	125.5627	1.850	3	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CH3){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.6070	0.000	1	122.6070	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CHHO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CHHO){1|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.5060	0.000	1	122.5060	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]HO)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CC[6a]HO){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	120.7690	0.000	1	120.7690	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.1130	0.395	2	122.1130	0.156	2	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CH3){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.8100	0.000	1	122.8100	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C[6a])(C[6a]C[6a]C)(O){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a,6a]C)(C[6a]N[6a]O)(CH3){3|C<3>}	O(C[6a]C[6a]N[6a])	122.9575	0.781	2	122.9575	0.611	2	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){3|C<3>}	C[6a](C[6a]C[6a,6a]C[6a])(C[6a]N[6a]O)(CCHH){1|H<1>,4|C<3>}	O(C[6a]C[6a]N[6a])	122.3550	0.000	1	122.3550	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHNP)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(CHNP){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.8080	0.000	1	121.8080	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]H)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6a]N[6a]O)(CCHH){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])	123.4300	0.000	1	123.4300	0.000	1	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:C-4:	C[6a]-3:	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]C)(O)	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a]Pt)(C[6a]C[6a]C)(O){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]N[6a]H)(C[6a]N[6a]O)(CH3){1|Pt<4>,1|C<3>,1|C<4>}	O(C[6a]C[6a]N[6a])	121.8930	0.716	2	121.8930	0.512	2	122.3240	0.567	13	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:3:4:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6a]-3:P-4:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]P)(O)	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(PC[6a]2O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]P)(O){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]N[6a]O)(PC[6a]2O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	122.5040	0.000	1	122.5040	0.000	1	122.5040	0.000	1	124.2439	2.850	334	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]C[6a,6a]O)(C[5]C[5]O[5]H)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|C<4>,2|C<3>,2|O<2>,3|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[5]C[5]O[5]H)(C[6a]O[6a]H){1|C<2>,1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	121.7020	0.000	1	121.7020	0.000	1	122.8033	1.012	3	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|N<3>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H){1|C<4>,1|N<2>,3|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.6740	0.000	1	123.3540	0.205	2	122.8033	1.012	3	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|N<3>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[5]N[5]S[5]H)(C[6a]O[6a]H){1|C<4>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.0340	0.000	1	123.3540	0.205	2	122.8033	1.012	3	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a](C[6a]C[6a,6a]O)(C[6]C[6,6]2H)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]O)(C[6]C[6,6]2H)(C[6a]O[6a]H){6|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.4350	0.000	1	123.4350	0.000	1	123.7270	0.171	2	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a](C[6a]C[6a,6a]O)(C[6]C[6]2Cr)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|Cr<9>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6]C[6]2Cr)(C[6a]O[6a]H){2|C<3>,2|C<4>,2|H<1>}	O(C[6a]C[6a,6a]C[6a])	124.0190	0.000	1	124.0190	0.000	1	123.7270	0.171	2	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6a]-3:C[6]-4:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O)	C[6a](C[6a]C[6a,6a]H)(C[6]C[6,6]2H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6]C[6,6]2H)(C[6a]N[6a]O){1|H<1>,6|C<3>}	O(C[6a]C[6a]N[6a])	123.2795	0.286	2	123.2795	0.082	2	123.2795	0.082	2	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	N[6a,6a]-3:C[6a]-3:O-1:	C[6a]-3:C[5]-4:C[6a]-3:	C[6a]-3:	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[6a]N[6a,6a]O)(C[5]C[5]2Fe)(C[6a]C[6a]H)	O(C[6a]N[6a,6a]C[6a])	C[6a](N[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	C[6a](C[6a]N[6a,6a]O)(C[5]C[5]2Fe)(C[6a]C[6a]H){2|C<3>,2|C<4>,3|H<1>}	O(C[6a]N[6a,6a]C[6a])	127.6940	0.000	1	127.6940	0.000	1	127.6940	0.000	1	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	3:4:3:	3:	N[6a]-3:C[6a]-3:O-1:	C[6a]-3:C-4:C[6a]-3:	C[6a]-3:	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O)	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[6]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](N[6a]C[6a,6a]C)(C[6a]C[6a]C)(O){1|O<2>,2|C<3>}	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[6]H)(C[6a]N[6a]O){1|C<4>,2|C<3>}	O(C[6a]C[6a]N[6a])	121.9710	0.000	1	121.9710	0.000	1	121.9710	0.000	1	123.5653	2.978	9	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[5]C[5,6a]C[5]C)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5,6a]C[5]C)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<3>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4464	0.397	7	122.4597	0.136	8	122.4317	0.099	11	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[5]C[5,6a]C[5]C)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,2|H<1>,5|C<3>}	C[6a](C[5]C[5,6a]C[5]C)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<3>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.5530	0.000	1	122.4597	0.136	8	122.4317	0.099	11	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[5]C[5,6a]C[5]F)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|F<1>,1|O<2>,2|H<1>,4|C<3>}	C[6a](C[5]C[5,6a]C[5]F)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<2>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.4450	0.000	1	122.4450	0.000	1	122.4317	0.099	11	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[5]C[5,6a]C[5]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a](C[5]C[5,6a]C[5]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<3>,1|O<1>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.2970	0.000	1	122.2970	0.000	1	122.4317	0.099	11	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O)	C[6a](C[5]C[5,6a]C[5]O)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[5])(O){2|H<1>,2|O<2>,4|C<3>}	C[6a](C[5]C[5,6a]C[5]O)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<2>,1|N<3>,4|C<3>}	O(C[6a]C[6a,6a]C[6a])	122.3290	0.000	1	122.3290	0.000	1	122.4317	0.099	11	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a,6a]-3:C[6a]-3:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O)	C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]H)	O(C[6a]C[6a,6a]C[6a])	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]C[6])(O){1|O<2>,3|H<1>,4|C<3>}	C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a,6a]O)(C[6a]O[6a]H){1|N<3>,5|C<3>}	O(C[6a]C[6a,6a]C[6a])	123.1553	0.384	3	123.1553	0.147	3	123.1553	0.147	3	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](CC[5a]C[6a]H)(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|O<1>,2|N<3>}	C[6a](CC[5a]C[6a]H)(C[6a]N[6a]N)(C[6a]N[6a]O){1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.7285	1.063	2	124.7285	1.130	2	124.6027	0.612	3	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O)	C[6a](CC[6a]C[6]H)(C[6a]N[6a]O)2	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C)(N[6a]C[6a]C)(O){1|N<3>,1|O<1>,1|O<2>}	C[6a](CC[6a]C[6]H)(C[6a]N[6a]O)2{1|C<3>,2|C<4>}	O(C[6a]C[6a]N[6a])	124.3510	0.000	1	124.3510	0.000	1	124.6027	0.612	3	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[3x6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[3x6]C[6a])(N[6a]C[6a]H)(O)	C[6a](C[3x6]C[6,6]3)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[3x6]C[6a])(N[6a]C[6a]H)(O){1|H<1>,1|N<3>,1|O<1>,3|C<4>}	C[6a](C[3x6]C[6,6]3)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<3>,4|C<4>,7|H<1>}	O(C[6a]C[6a]N[6a])	126.8500	0.000	1	126.8500	0.000	1	126.8500	0.000	1	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]C)(O)	C[6a](C[5]C[5,6a]N[5]H)(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]C)(O){1|C<3>,1|H<1>,1|O<1>,3|N<3>}	C[6a](C[5]C[5,6a]N[5]H)(C[6a]N[6a]N)(C[6a]N[6a]O){3|C<4>,4|C<3>}	O(C[6a]C[6a]N[6a])	124.6890	0.000	1	124.6890	0.000	1	125.3730	0.971	4	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]C[5]2Fe)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|Fe<10>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6a](C[5]C[5]2Fe)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<3>,3|C<4>,3|H<1>}	O(C[6a]C[6a]N[6a])	126.1585	0.651	2	126.1585	0.424	2	125.3730	0.971	4	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[5]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O)	C[6a](C[5]C[5]N[5]H)(C[6a]N[6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[5])(N[6a]C[6a]H)(O){1|C<4>,1|N<3>,1|N<4>,1|O<1>,2|H<1>}	C[6a](C[5]C[5]N[5]H)(C[6a]N[6a]H)(C[6a]N[6a]O){1|C<3>,2|C<4>,6|H<1>}	O(C[6a]C[6a]N[6a])	124.4860	0.000	1	124.4860	0.000	1	125.3730	0.971	4	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O)	C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a,6a]H)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O){1|C<4>,2|H<1>,3|C<3>}	C[6a](C[6]C[6,6a]C[6]H)(C[6a]C[6a,6a]H)(C[6a]N[6a]O){2|H<1>,6|C<3>}	O(C[6a]C[6a]N[6a])	123.8750	0.000	1	123.8750	0.000	1	124.6024	0.461	7	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O)	C[6a](C[6]C[6,6a]N[6]H)(C[6a]C[6a,6a]O)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a,6a]H)(O){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C[6a](C[6]C[6,6a]N[6]H)(C[6a]C[6a,6a]O)(C[6a]N[6a]O){1|C<4>,1|H<1>,5|C<3>}	O(C[6a]C[6a]N[6a])	123.5370	0.000	1	123.5370	0.000	1	124.6024	0.461	7	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O)	C[6a](C[6]C[6,6a]2H)(C[6a]N[6a]N)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]C)(O){1|H<1>,1|O<1>,2|C<3>,2|N<3>}	C[6a](C[6]C[6,6a]2H)(C[6a]N[6a]N)(C[6a]N[6a]O){2|C<4>,5|C<3>}	O(C[6a]C[6a]N[6a])	124.5890	0.000	1	124.5890	0.000	1	124.6024	0.461	7	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577
643	643	863	0:SP2_SP2_SP2	C[6a]	C[6a]	O	3:3:1:	4:3:3:	3:	C[6a]-3:N[6a]-3:O-1:	C[6]-4:C[6a]-3:C[6a]-3:	C[6a]-3:	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]O)(O)	C[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(C[6a]N[6a]O)	O(C[6a]C[6a]N[6a])	C[6a](C[6a]C[6a]C[6])(N[6a]C[6a]O)(O){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C[6a](C[6]C[6]O[6]H)(C[6a]C[6a]O)(C[6a]N[6a]O){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(C[6a]C[6a]N[6a])	125.0540	0.309	4	125.0540	0.095	4	124.6024	0.461	7	123.8132	1.988	29	124.1842	7.542	3989	123.8215	6.325	6577