930	818	872	0:SP2_SP2_SP3	C	C[5]	Si[3,4,4]	4:3:1:	3:3:3:	3:3:3:3:	Si[3,4,4]-4:C[5]-3:H-1:	N[5]-3:N[5]-3:C-3:	P[3,3,4]-3:P[3,3,4]-3:P[4,4]-3:C-3:	C(Si[3,4,4]P[3,3,4]2P[4,4])(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CSi[3,4,4]H)	Si[3,4,4](P[3,3,4]P[3,3,4]P[3,4,4])2(P[4,4]P[3,4,4]Si)(CC[5]H)	C(Si[3,4,4]P[3,3,4]2P[4,4])(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])2(CSi[3,4,4]H){2|C<4>,4|C<3>}	Si[3,4,4](P[3,3,4]P[3,3,4]P[3,4,4])2(P[4,4]P[3,4,4]Si)(CC[5]H)	137.9370	0.000	1	137.9370	0.000	1	137.9370	0.000	1	137.9370	0.000	1	137.9370	0.000	1	137.9370	0.000	1
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:C-3:Si-4:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]C[5])(CC[6a]O)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CSiC)	Si(CC[5]C)(CH3)3	C(C[5]C[5,6a]C[5])(CC[6a]O)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CSiC){1|Si<4>,2|H<1>,4|C<3>}	Si(CC[5]C)(CH3)3	115.3310	0.000	1	115.3310	0.000	1	115.3310	0.000	1	126.6237	40.390	6	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	3:3:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[5,6a]-3:N[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CC[6a]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CC[6a]Si){1|H<1>,1|O<1>,4|C<3>}	Si(CC[6a]C[5])(CH3)3	128.8822	3.497	5	128.8822	12.230	5	128.8822	12.230	5	126.6237	40.390	6	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	4:3:3:	3:3:4:2:	C[5]-3:C[6a]-3:Si-4:	C[5,5]-4:N[5]-3:C-3:	C[6a]-3:C-3:C-4:O-2:	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si)	Si(C[6a]C[6a]2)(CC[6a]C[5])(CC3)(OH)	C(C[5]C[5,5]N[5])(C[6a]C[6a]2)(SiC[6a]CO)	C[5](C[5,5]C[5]2O[5])(N[5]C[5]H)(CC[6a]Si){1|O<1>,2|C<4>,4|H<1>}	Si(C[6a]C[6a]2)(CC[6a]C[5])(CC3)(OH)	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	4:3:3:	3:4:4:2:	C[6a]-3:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:O-2:	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	C[5](C[5]O[5]CN)(C[5]C[5]C)(CC[6a]Si)	Si(CC[6a]C[5])(CH3)2(OH)	C(C[6a]C[6a]2)(C[5]C[5]2)(SiCCO)	C[5](C[5]O[5]CN)(C[5]C[5]C)(CC[6a]Si){2|C<4>}	Si(CC[6a]C[5])(CH3)2(OH)	133.1030	0.000	1	133.1030	0.000	1	133.1030	0.000	1	133.1030	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	4:3:3:	3:4:4:4:	C[5]-3:N[5]-3:Si-4:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si)	Si(CC[5]N[5])(CH3)3	C(C[5]C[5]2)(N[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CN[5]Si){4|H<1>}	Si(CC[5]N[5])(CH3)3	125.7600	0.000	1	125.7600	0.000	1	125.7600	0.000	1	123.9620	6.466	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	4:3:3:	3:4:4:4:	C[6a]-3:C[5]-3:Si-4:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]Si)	Si(CC[6a]C[5])(CH3)3	C(C[6a]C[6a]2)(C[5]C[5]2)(SiC3)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]Si){1|Si<4>,1|O<1>}	Si(CC[6a]C[5])(CH3)3	122.1640	0.000	1	122.1640	0.000	1	122.1640	0.000	1	123.9620	6.466	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	6:4:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si){1|C<4>,5|B<6>,5|H<1>}	Si(CC[6a]C[5])(CH3)3	125.1650	6.695	3	126.9760	42.998	4	126.9760	42.998	4	126.9760	42.998	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:3:4:	6:4:3:	3:4:4:4:	C[5]-3:C[6a]-3:Si-4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si)	Si(CC[6a]C[5])(CH3)3	C(C[5]C[5x3,6x5,20x6]C[5])(C[6a]C[6a]2)(SiC3)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CC[6a]Si){5|B<6>,6|H<1>}	Si(CC[6a]C[5])(CH3)3	132.4090	0.000	1	126.9760	42.998	4	126.9760	42.998	4	126.9760	42.998	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:2:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5,6a]-3:O[5]-2:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]O[5])(SiC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSiH)	Si(CC[5]H)(CCCH)3	C(C[5]C[5,6a]O[5])(SiC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSiH){1|H<1>,1|O<1>,2|C<3>}	Si(CC[5]H)(CCCH)3	130.2100	0.000	1	130.2100	0.000	1	130.2100	0.000	1	130.2100	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:3:3:	3:1:1:1:	C[5]-3:Si-4:H-1:	N[5]-3:N[5]-3:C-3:	C-3:Br-1:Br-1:Br-1:	C(C[5]N[5]2)(SiBr3)(H)	C[5](N[5]C[6a]C[5])2(CSiH)	Si(CC[5]H)(Br)3	C(C[5]N[5]2)(SiBr3)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|C<4>,4|C<3>}	Si(CC[5]H)(Br)3	141.5290	0.000	1	141.5290	0.000	1	141.5290	0.000	1	136.9970	41.078	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:3:3:	3:1:1:1:	C[5]-3:Si-4:H-1:	N[5]-3:N[5]-3:C-3:	C-3:Cl-1:Cl-1:H-1:	C(C[5]N[5]2)(SiCl2H)(H)	C[5](N[5]C[6a]C[5])2(CSiH)	Si(CC[5]H)(Cl)2(H)	C(C[5]N[5]2)(SiCl2H)(H)	C[5](N[5]C[6a]C[5])2(CSiH){2|H<1>,4|C<3>}	Si(CC[5]H)(Cl)2(H)	132.4650	0.000	1	132.4650	0.000	1	132.4650	0.000	1	136.9970	41.078	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:3:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]C[5])(SiC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5,6a]C[5])(SiC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CSiH){2|C<3>,2|H<1>}	Si(CC[5]H)(CH3)3	134.4650	0.409	2	134.4650	0.167	2	134.4650	0.167	2	130.9417	17.062	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:3:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]N[5])(SiC3)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5]N[5])(SiC3)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CSiH){1|C<3>,1|H<1>}	Si(CC[5]H)(CH3)3	126.5920	0.000	1	126.5920	0.000	1	126.5920	0.000	1	130.9417	17.062	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	3:3:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]N[5])(SiC3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5]N[5])(SiC3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CSiH){1|H<1>,3|C<3>}	Si(CC[5]H)(CH3)3	128.2450	0.000	1	128.2450	0.000	1	128.2450	0.000	1	130.9417	17.062	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:3:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CSiH)	Si(CC[5]H)(CCCH)3	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CSiH){1|C<4>,1|N<3>}	Si(CC[5]H)(CCCH)3	132.4570	0.000	1	132.4570	0.000	1	132.4570	0.000	1	126.6908	18.331	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:3:3:	3:4:4:4:	C[5]-3:Si-4:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,5]C[5])(SiC3)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO)	Si(CC[5]O)(CC3)(CH3)2	C(C[5]C[5,5]C[5])(SiC3)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	Si(CC[5]O)(CC3)(CH3)2	126.1710	0.000	1	126.1710	0.000	1	126.1710	0.000	1	126.6908	18.331	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:3:3:	3:4:4:4:	C[5]-3:Si-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO)	Si(CC[5]O)(CC3)(CH3)2	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	Si(CC[5]O)(CC3)(CH3)2	126.0310	0.000	1	126.0310	0.000	1	124.0675	7.711	2	126.6908	18.331	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:3:3:	3:4:4:4:	C[5]-3:Si-4:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO)	Si(CC[5]O)(CCHH)3	C(C[5]C[5,6]C[5])(SiC3)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]H)(CSiO){1|O<1>,2|C<4>,3|H<1>}	Si(CC[5]O)(CCHH)3	122.1040	0.000	1	122.1040	0.000	1	124.0675	7.711	2	126.6908	18.331	4	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5,5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,5]C[5])(SiC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH)	Si(CC[5]H)(CCHH)3	C(C[5]C[5,5]C[5])(SiC3)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]N[5]HH)(CSiH){1|C<3>,1|C<4>,1|S<4>,2|H<1>}	Si(CC[5]H)(CCHH)3	129.3950	0.000	1	129.3950	0.000	1	129.3950	0.000	1	130.4129	8.322	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CSiH){1|O<1>,2|C<4>,3|H<1>}	Si(CC[5]H)(CH3)3	128.8230	0.086	2	128.8230	0.007	2	128.2137	1.118	3	130.4129	8.322	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5,6]C[5])(SiC3)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CSiH){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	Si(CC[5]H)(CH3)3	126.9950	0.000	1	126.9950	0.000	1	128.2137	1.118	3	130.4129	8.322	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CSiH){1|C<4>,3|H<1>}	Si(CC[5]H)(CH3)3	130.0280	0.000	1	130.0280	0.000	1	132.9513	6.409	3	130.4129	8.322	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:1:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH)	Si(CC[5]H)(CH3)3	C(C[5]C[5]2)(SiC3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CSiH){1|C<4>,1|H<1>}	Si(CC[5]H)(CH3)3	134.4130	0.000	2	134.4130	0.000	2	132.9513	6.409	3	130.4129	8.322	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:2:	4:2:3:	3:3:3:4:	C[5]-3:Si-4:N-2:	C[5,5]-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:C-4:	C(C[5]C[5,5]N[5])(SiC[6a]2C)(NN)	C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CSiN)	Si(C[6a]C[6a]2)2(CC[5]N)(CC3)	C(C[5]C[5,5]N[5])(SiC[6a]2C)(NN)	C[5](C[5,5]C[5]2O[5])(N[5]C[5])(CSiN){1|O<1>,2|C<4>,4|H<1>}	Si(C[6a]C[6a]2)2(CC[5]N)(CC3)	129.0440	0.000	1	129.0440	0.000	1	129.0440	0.000	1	129.0440	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:2:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:C-2:	C[5,5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC)	Si(CC[5]C)(CCCH)3	C(C[5]C[5,5]C[5])(SiC3)(CN)	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]CH)(CSiC){1|S<4>,2|C<3>,2|H<1>}	Si(CC[5]C)(CCCH)3	129.4225	2.405	2	129.4225	5.783	2	129.4225	5.783	2	130.4497	2.295	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:2:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC)	Si(CC[5]C)(CCCH)3	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CSiC){1|S<4>,2|H<1>}	Si(CC[5]C)(CCCH)3	131.2633	1.376	3	131.2633	1.893	3	130.8606	1.259	5	130.4497	2.295	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:2:	4:4:3:	3:4:4:4:	C[5]-3:Si-4:C-2:	C[5]-4:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	Si(CC[5]C)(CCCH)3	C(C[5]C[5]2)(SiC3)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	Si(CC[5]C)(CCCH)3	130.2565	0.180	2	130.2565	0.033	2	130.8606	1.259	5	130.4497	2.295	7	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:4:	3:3:3:	3:3:4:4:	C[5]-3:Si-4:C-4:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C-3:C-4:C-4:	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	C(C[5]C[5,6a]N[5])(SiC[6a]CC)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	124.4750	0.000	1	124.4750	0.000	1	124.4750	0.000	1	124.4750	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:4:	3:3:3:	3:4:4:4:	C[5]-3:C-4:Si-4:	C[5,6a]-3:N[5]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC)	Si(CC[5]C)(CH3)3	C(C[5]C[5,6a]N[5])(CSiHH)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5a]C[5])(CSiC){1|H<1>,1|O<1>,4|C<3>}	Si(CC[5]C)(CH3)3	120.6640	0.000	1	120.6640	0.000	1	120.6640	0.000	1	120.6640	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	3:4:4:	6:4:3:	3:4:4:4:	C[5]-3:Si-4:Si-4:	C[5x3,6x5,20x6]-6:C[5]-4:C-3:	C-3:C-4:C-4:C-4:	C(C[5]C[5x3,6x5,20x6]C[5])(SiC3)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CSi2)	Si(CC[5]Si)(CH3)3	C(C[5]C[5x3,6x5,20x6]C[5])(SiC3)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CSi2){1|C<4>,5|B<6>,5|H<1>}	Si(CC[5]Si)(CH3)3	123.7760	13.625	2	123.7760	185.628	2	123.7760	185.628	2	123.7760	185.628	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	4:3:1:	3:3:3:	3:3:3:4:	Si-4:C[5]-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:C-4:	C(SiC[6a]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]H)(C[5]N[5,6]O)(CSiH)	Si(C[6a]C[6a]2)2(CC[5]H)(CC3)	C(SiC[6a]2C)(C[5]C[5]2)(H)	C[5](C[5]C[5,6]H)(C[5]N[5,6]O)(CSiH){1|C<3>,1|C<4>}	Si(C[6a]C[6a]2)2(CC[5]H)(CC3)	128.1995	0.537	2	128.1995	0.288	2	128.1995	0.288	2	128.1995	0.288	2	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	4:3:2:	4:4:3:	3:3:3:4:	Si-4:C[5]-3:C-2:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:C-4:	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC)	Si(C[6a]C[6a]2)2(CC[5]C)(CC3)	C(SiC[6a]2C)(C[5]C[5]2)(CN)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CSiC){1|S<4>,2|H<1>}	Si(C[6a]C[6a]2)2(CC[5]C)(CC3)	128.5550	0.000	1	128.5550	0.000	1	128.5550	0.000	1	128.5550	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	880	0:SP2_SP2_SP3	C	C[5]	Si	4:3:4:	4:3:3:	3:3:4:4:	Si-4:C[5]-3:C-4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:C-4:C-4:	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC)	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	C(SiC[6a]CC)(C[5]C[5]2)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CSiC){1|C<4>,1|O<1>}	Si(C[6a]C[6a]2)(CC[5]C)(CH3)2	126.7910	0.000	1	126.7910	0.000	1	126.7910	0.000	1	126.7910	0.000	1	128.4470	26.057	48	128.4470	26.057	48
930	818	882	0:SP2_SP2_SP3	C	C[5]	P[4]	4:3:3:	3:3:3:	3:3:2:	C[3x6]-4:C[5]-3:P[4]-3:	N[5]-3:N[5]-3:C-3:	C-3:P[4]-3:P[4]-2:	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	P[4](CC[3x6]C[5])(P[4]C[4]C)(P[4]C[4])	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	P[4](CC[3x6]C[5])(P[4]C[4]C)(P[4]C[4]){1|C<4>}	110.0130	0.000	1	110.0130	0.000	1	110.0130	0.000	1	110.0130	0.000	1	109.9780	0.002	2	109.9780	0.002	2
930	818	882	0:SP2_SP2_SP3	C	C[5]	P[4]	4:3:3:	3:3:3:	3:3:3:	C[3x6]-4:P[4]-3:C[5]-3:	N[5]-3:N[5]-3:C-3:	C[4]-3:C-3:P[4]-3:	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	P[4](C[4]C[3x6]P[4])(CC[3x6]C[5])(P[4]P[4]C)	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	P[4](C[4]C[3x6]P[4])(CC[3x6]C[5])(P[4]P[4]C){3|C<4>}	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9430	0.000	1	109.9780	0.002	2	109.9780	0.002	2
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]C[6,6]O[5,5])(C[5,6]C[5,5,6]C)(COO){1|N<3>,3|C<4>,3|H<1>}	O(CC[5,6]O)(CH3)	108.9270	0.000	1	108.9270	0.000	1	110.8800	7.628	2	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6,6]C[5,5,3x6]O[5,5]C[6])(C[5,6]C[5,5,6]C)(COO){1|N<3>,2|C<4>,4|H<1>}	O(CC[5,6]O)(CH3)	112.8330	0.000	1	112.8330	0.000	1	110.8800	7.628	2	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(CH3)	111.0250	0.000	1	111.0250	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CC3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){2|C<4>,2|H<1>}	O(CC[5,6]O)(CC3)	111.0075	2.403	2	111.0075	5.777	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[4,5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5,6]O)(CH3)	110.7160	0.000	1	110.7160	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6,6]O[5,5]H)(C[5,6]C[5,5,6,6]C)(COO){1|H<1>,3|C<4>}	O(CC[5,6]O)(CH3)	112.4075	1.247	2	112.4075	1.554	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]C[6a])(COO){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	O(CC[5,6]O)(CCHH)	110.1930	0.000	1	110.1930	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]H)(COO){2|C<4>,4|H<1>}	O(CC[5,6]O)(CCHH)	112.1270	0.000	1	112.1270	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|H<1>,3|C<3>}	O(CC[5,6]O)(CH3)	110.5555	2.323	2	110.5555	5.396	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	O(CC[5,6]O)(CH3)	112.2985	1.289	2	112.2985	1.662	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]C[6a])(C[5,6]C[5,5,6]C)(COO){5|C<3>}	O(CC[5,6]O)(CH3)	111.4105	1.042	2	111.4105	1.085	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,2|H<1>}	O(CC[5,6]O)(CCHH)	109.9120	0.000	1	109.9120	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,6]O)(CH3)	112.1390	0.000	1	112.0980	0.003	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(COO){1|O<2>,2|C<3>}	O(CC[5,6]O)(CH3)	112.0570	0.000	1	112.0980	0.003	2	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C[3])(COO){1|O<2>,2|C<4>,3|C<3>}	O(CC[5,6]O)(CH3)	112.5950	0.000	1	112.5950	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CCHH)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5,6]O)(CCHH)	112.5993	0.824	3	112.5993	0.679	3	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:3:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[5,6]O[5,5]O)(C[5,6]C[5,5,6]C)(COO){1|C<4>,2|C<3>}	O(CC[5,6]O)(CH3)	110.9100	0.000	1	110.9100	0.000	1	111.5832	1.583	22	111.5246	1.816	24	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:2:1:	4:4:3:	3:4:	C[5,6]-3:O-2:O-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:C-4:	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO)	O(CC[5,6]O)(CH3)	C(C[5,6]C[5,5,6]C[5,6])(OC)(O)	C[5,6](C[5,5,6]C[3,5,6]N[5,5]C)(C[5,6]C[5,5,6]CH)(COO){1|Re<7>,2|C<4>,2|H<2>}	O(CC[5,6]O)(CH3)	110.3030	0.000	1	110.3030	0.000	1	110.3030	0.000	1	110.3030	0.000	1	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:2:	4:3:3:	3:1:	C[5,6]-3:C[6a]-3:O-2:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O)	O(CC[5,6]C[6a])(H)	C(C[5,6]C[5,5,6]C[5,6])(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CC[6a]O){2|H<1>,4|C<4>}	O(CC[5,6]C[6a])(H)	120.4010	0.000	1	120.4010	0.000	1	120.4010	0.000	1	120.4010	0.000	1	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5,6]	O	3:3:2:	4:4:3:	3:3:	C[5,6]-3:C[6a]-3:O-2:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C-3:C-3:	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O)	O(CC[5,6]C[6a])(CCO)	C(C[5,6]C[5,5,6]2)(C[6a]C[6a]2)(OC)	C[5,6](C[5,5,6]C[3x5,6]C[6a]C[5])(C[5,5,6]C[5,6]O[5,5]H)(CC[6a]O){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(CC[5,6]C[6a])(CCO)	116.6445	0.892	2	116.6445	0.795	2	116.6445	0.795	2	116.6445	0.795	2	112.1637	6.068	28	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:2:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-2:S[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(OC)(O)	C[5](N[5]N[5])(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5]S[5])(OC)(O)	C[5](N[5]N[5])(S[5]C[5])(COO){2|C<3>}	O(CC[5]O)(CCHH)	110.0265	0.132	2	110.0265	0.017	2	110.0265	0.017	2	110.0265	0.017	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:3:3:	3:4:	C[5]-3:O-2:O-1:	O[5]-2:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](O[5]C[5,6])(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5])(OC)(O)	C[5](O[5]C[5,6])(C[5]O[5]C)(COO){2|C<4>}	O(CC[5]O)(CH3)	111.8687	0.652	3	111.8687	0.426	3	111.8687	0.426	3	111.2178	2.670	5	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	2:3:3:	3:4:	C[5]-3:O-2:O-1:	S[5]-2:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](S[5]C[5,6])(C[5]S[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](S[5]C[5,6])(C[5]S[5]C)(COO){1|C<3>,1|S<2>}	O(CC[5]O)(CH3)	110.2415	2.579	2	110.2415	6.650	2	110.2415	6.650	2	111.2178	2.670	5	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5])(COO){4|C<3>}	O(CC[5]O)(H)	115.3640	0.000	1	115.3640	0.000	1	114.9750	0.303	2	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]Se[5]H)(N[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]Se[5]H)(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)(H)	114.5860	0.000	1	114.5860	0.000	1	114.9750	0.303	2	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:H-1:	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)(H)	118.8943	0.811	9	118.8943	0.658	9	117.6477	8.255	11	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:H-1:	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5]S[5])(OH)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)(H)	112.0380	0.604	2	112.0380	0.365	2	117.6477	8.255	11	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:H-1:	C(C[5]Se[5]C[5])(OH)(O)	C[5](C[5]Se[5]H)(Se[5]C[5])(COO)	O(CC[5]O)(H)	C(C[5]Se[5]C[5])(OH)(O)	C[5](C[5]Se[5]H)(Se[5]C[5])(COO){1|S<2>}	O(CC[5]O)(H)	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:1:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:H-1:	C(C[5]N[5]2)(OH)(O)	C[5](N[5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)(H)	C(C[5]N[5]2)(OH)(O)	C[5](N[5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)(H)	112.1317	1.210	6	112.1317	1.464	6	112.1317	1.464	6	115.4496	11.625	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:2:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:C-2:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	O(CC[5]O)(CC)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){1|C<4>,4|C<3>}	O(CC[5]O)(CC)	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	113.5160	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.3690	0.208	2	111.3690	0.043	2	111.3690	0.043	2	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]I)(N[5]C[5,6a])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]I)(N[5]C[5,6a])(COO){2|C<3>}	O(CC[5]O)(CCHH)	113.5190	0.000	1	113.5190	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]N[5])(COO){1|C<3>}	O(CC[5]O)(CCHH)	111.5270	0.633	4	111.5270	0.401	4	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]N[6])(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]N[6])(N[5]C[5])(COO){1|H<1>,1|N<3>,2|C<4>}	O(CC[5]O)(CCHH)	109.8070	0.000	1	109.8070	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]Se[5])(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]Se[5])(N[5]C[5])(COO){1|N<3>,2|C<3>}	O(CC[5]O)(CCHH)	110.3180	0.000	1	110.3180	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,5a]C)(N[5]N[5,5a])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,5a]C)(N[5]N[5,5a])(COO){2|B<4>}	O(CC[5]O)(CH3)	109.7120	0.000	1	109.7120	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,6]C)(N[5]N[5,6])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5,6]C)(N[5]N[5,6])(COO){2|B<4>}	O(CC[5]O)(CCHH)	110.4955	1.435	2	110.4955	2.058	2	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO){2|Mo<8>}	O(CC[5]O)(CCHH)	109.9635	0.306	2	109.9635	0.094	2	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]N[5])(COO){2|Mo<8>}	O(CC[5]O)(CH3)	110.7080	0.000	1	110.7080	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]N[6])(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]N[6])(N[5]C[5])(COO){3|C<3>}	O(CC[5]O)(CCHH)	111.3360	0.000	1	111.3360	0.000	1	110.8876	1.311	14	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]C[5,6])(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.9460	0.000	1	110.9460	0.000	1	111.3592	2.048	6	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]N[5,6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,6]C)(O[5]N[5,6])(COO){1|C<4>,2|C<3>}	O(CC[5]O)(CH3)	109.3070	0.000	1	109.3070	0.000	1	111.3592	2.048	6	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]C)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]C)(O[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CH3)	112.2740	0.000	1	112.2740	0.000	1	111.3592	2.048	6	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]H)(O[5]C[5])(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.0515	0.377	2	111.0515	0.142	2	111.3592	2.048	6	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]N)(O[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5]N)(O[5]C[5])(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	113.5250	0.000	1	113.5250	0.000	1	111.3592	2.048	6	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(S[5]C[5,3x6])(COO){3|C<3>}	O(CC[5]O)(CH3)	110.9790	0.000	1	110.9790	0.000	1	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[6a]O[5])(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[6a]O[5])(S[5]C[5])(COO){1|N<2>,2|C<3>}	O(CC[5]O)(CCHH)	114.0900	0.000	1	114.0900	0.000	1	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5,6]C)(S[5]C[5,6])(COO){1|B<4>,1|N<2>}	O(CC[5]O)(CCHH)	109.2980	0.000	1	109.2980	0.000	1	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO){1|C<4>,1|N<2>}	O(CC[5]O)(CCHH)	111.4580	0.000	1	111.2735	0.068	2	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]N[5]C)(S[5]C[5])(COO){1|H<1>,1|N<3>}	O(CC[5]O)(CCHH)	111.0890	0.000	1	111.2735	0.068	2	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]O[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]O[5]C)(S[5]C[5])(COO){1|N<2>}	O(CC[5]O)(CCHH)	113.4820	0.000	1	113.4820	0.000	1	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)(CH3)	111.3106	1.572	28	111.1924	2.276	32	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|S<1>}	O(CC[5]O)(CH3)	110.4870	0.751	2	111.1924	2.276	32	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]C)(S[5]C[5])(COO){1|S<2>}	O(CC[5]O)(CH3)	110.2435	0.363	2	111.1924	2.276	32	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]S[5]H)(S[5]C[5])(COO){1|C<3>}	O(CC[5]O)(CH3)	109.0610	0.000	1	109.0610	0.000	1	111.2209	2.432	39	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:C-4:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(Se[5]C[5,3x6])(COO)	O(CC[5]O)(CH3)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6,6]C)(Se[5]C[5,3x6])(COO){3|C<3>}	O(CC[5]O)(CH3)	111.1400	0.000	1	111.1400	0.000	1	111.6150	1.748	3	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:C-4:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(COO)	O(CC[5]O)(CH3)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]C[5,6]C)(Se[5]C[5,6])(COO){2|N<3>}	O(CC[5]O)(CH3)	110.5960	0.000	1	110.5960	0.000	1	111.6150	1.748	3	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:Se[5]-2:C-3:	C-3:C-4:	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]N[5]H)(Se[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]Se[5]C[5])(OC)(O)	C[5](C[5]N[5]H)(Se[5]C[5])(COO){1|C<3>}	O(CC[5]O)(CCHH)	113.1090	0.000	1	113.1090	0.000	1	111.6150	1.748	3	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[5,5]C[6a])(N[5]N[5])(COO){2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.7250	0.066	2	111.7250	0.004	2	112.2716	0.989	7	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){1|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	112.4220	0.000	1	112.4902	1.274	5	112.2716	0.989	7	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5]2)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]N[5])(COO){2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	112.5072	1.303	4	112.4902	1.274	5	112.2716	0.989	7	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-2:C-3:	C-3:P-4:	C(C[5]N[5]2)(OP)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO)	O(CC[5]O)(PCCO)	C(C[5]N[5]2)(OP)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5])(COO){2|C<3>,4|H<1>}	O(CC[5]O)(PCCO)	110.2830	0.000	1	110.2830	0.000	1	110.2830	0.000	1	111.2773	1.968	72	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	4:3:	C[5]-3:O-2:H-1:	C[5,6a]-3:O[5]-2:C-3:	S-4:C-3:	C(C[5]C[5,6a]O[5])(OS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHO)	O(SC[6a]OO)(CC[5]H)	C(C[5]C[5,6a]O[5])(OS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CHO){1|H<1>,1|O<1>,2|C<3>}	O(SC[6a]OO)(CC[5]H)	117.2040	0.000	1	117.2040	0.000	1	117.2040	0.000	1	112.7467	16.056	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-2:C-3:	C-4:C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(COO)	O(CC[6]HH)(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]H)(N[5]C[5,6a])(COO){2|C<3>}	O(CC[6]HH)(CC[5]O)	111.5930	0.000	1	111.5930	0.000	1	111.5930	0.000	1	112.7467	16.056	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:2:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-3:O[5]-2:C-3:	C-4:C-3:	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,5]H)(O[5]C[3x5])(COO)	O(CC[6a]2H)(CC[5]O)	C(C[5]C[5]O[5])(OC)(O)	C[5](C[5]C[5,5]H)(O[5]C[3x5])(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[6a]2H)(CC[5]O)	109.4430	0.000	1	109.4430	0.000	1	109.4430	0.000	1	112.7467	16.056	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-3:	C-3:H-1:	C(C[5]C[5,6]2)(OH)(O)	C[5](C[5,6]C[5,6]C[6])2(COO)	O(CC[5]O)(H)	C(C[5]C[5,6]2)(OH)(O)	C[5](C[5,6]C[5,6]C[6])2(COO){2|C<3>,2|H<1>,2|N<3>}	O(CC[5]O)(H)	116.1980	1.089	3	116.1980	1.185	3	116.1980	1.185	3	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)(H)	115.8670	0.000	1	115.8670	0.000	1	115.3395	0.557	2	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]N[5]C)(C[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]N[5]C)(C[5]N[5]H)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)(H)	114.8120	0.000	1	114.8120	0.000	1	115.3395	0.557	2	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Co<6>,1|C<3>}	O(CC[5]O)(H)	111.7410	0.065	2	112.0692	0.427	4	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Sr<8>,1|C<3>}	O(CC[5]O)(H)	113.0480	0.000	1	112.0692	0.427	4	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]C[5]H)(N[5]N[5]H)(COO){1|Zn<6>,1|C<3>}	O(CC[5]O)(H)	111.7470	0.000	1	112.0692	0.427	4	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	116.0695	0.071	2	116.0695	0.005	2	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	116.0507	0.292	3	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ca<7>,1|C<4>}	O(CC[5]O)(H)	117.4810	1.044	2	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|C<4>}	O(CC[5]O)(H)	117.8580	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Cd<6>,1|H<1>}	O(CC[5]O)(H)	116.4125	0.078	2	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<3>}	O(CC[5]O)(H)	116.4700	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|C<4>}	O(CC[5]O)(H)	116.3310	0.931	7	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Co<6>,1|H<1>}	O(CC[5]O)(H)	116.3265	0.360	2	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<3>}	O(CC[5]O)(H)	116.9530	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|C<4>}	O(CC[5]O)(H)	117.2740	1.065	2	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Fe<6>,1|H<1>}	O(CC[5]O)(H)	116.6150	0.161	2	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<3>}	O(CC[5]O)(H)	117.6280	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|C<4>}	O(CC[5]O)(H)	117.1065	0.500	4	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Mn<6>,1|H<1>}	O(CC[5]O)(H)	116.1730	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Ni<6>,1|C<4>}	O(CC[5]O)(H)	115.7030	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]C)(N[5]C[5]H)(COO){1|Os<6>,1|H<1>}	O(CC[5]O)(H)	115.9010	0.000	1	116.6387	0.595	31	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]H)(N[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](C[5]N[5]H)(N[5]C[5]H)(COO){2|H<1>}	O(CC[5]O)(H)	112.0215	0.013	2	112.0215	0.000	2	115.9041	3.286	39	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:1:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OH)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OH)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(COO){1|Mn<8>,3|C<3>}	O(CC[5]O)(H)	111.6910	0.000	1	111.6910	0.000	1	111.6910	0.000	1	115.8049	3.319	45	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C[6]-3:C-3:	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(C[6]C[6]2)(CC[5]O)	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(C[6]C[6]2)(CC[5]O)	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-3:P[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]P[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]P[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(P[5]C[6a]C[5])(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.1930	0.122	2	111.1930	0.015	2	111.1930	0.015	2	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(COO){3|C<3>}	O(CC[5]O)(CH3)	110.0775	0.076	2	110.0775	0.006	2	110.7163	1.227	3	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5a]C[5])(OC)(O)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]H)(COO){1|N<3>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.9940	0.000	1	111.9940	0.000	1	110.7163	1.227	3	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]S[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]S[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.4310	0.000	1	110.4310	0.000	1	110.4140	0.001	2	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]Se[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6,6]C[5])(OC)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6])(C[5]Se[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	110.3970	0.000	1	110.3970	0.000	1	110.4140	0.001	2	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]C[6])(C[5]C[5,5]C)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	111.6710	0.000	1	111.6710	0.000	1	111.9407	1.334	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO){1|C<4>,1|H<1>,3|O<2>}	O(CC[5]O)(CH3)	112.1870	0.000	2	111.6217	0.959	3	111.9407	1.334	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)(CH3)	110.4910	0.000	1	111.6217	0.959	3	111.9407	1.334	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]Se[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6])(C[5]Se[5]N)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	113.9000	0.000	1	113.9000	0.000	1	111.9407	1.334	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]Se[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]N[6])(C[5]Se[5]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5]O)(CH3)	111.2080	0.000	1	111.2080	0.000	1	111.9407	1.334	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[5]O)(CH3)	113.0680	0.000	1	113.0680	0.000	1	108.5277	37.659	3	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	101.5460	0.000	1	101.5460	0.000	1	108.5277	37.659	3	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6a]C[5])(OC)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]N[5]H)(COO){3|C<3>}	O(CC[5]O)(CCHH)	110.9690	0.000	1	110.9690	0.000	1	108.5277	37.659	3	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]C[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|O<2>}	O(CC[5]O)(CH3)	112.2010	0.000	1	112.2010	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]O)(COO){1|C<4>,2|C<3>}	O(CC[5]O)(CH3)	111.1770	0.049	2	111.1770	0.002	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]N)(COO){1|C<3>,1|O<2>}	O(CC[5]O)(CCHH)	110.1010	0.429	2	110.1010	0.184	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]O[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]C)(C[5]O[5]N)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	111.7550	0.000	1	111.7550	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(COO){2|C<3>}	O(CC[5]O)(CCHH)	110.9090	0.000	1	110.9090	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]N)(COO){2|C<3>}	O(CC[5]O)(CH3)	111.4420	0.000	1	111.4420	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO){4|C<3>}	O(CC[5]O)(CCHH)	113.3548	0.833	5	113.3548	0.693	5	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]N)(C[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)(CCHH)	112.3020	0.000	1	112.3020	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]2)(C[5]C[5]C)(COO){1|Ru<10>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.3460	0.000	1	110.3460	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CCHH)	113.7620	0.000	1	111.6874	0.599	11	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){2|C<3>}	O(CC[5]O)(CCHH)	111.4799	0.374	10	111.6874	0.599	11	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|C<3>,1|O<2>}	O(CC[5]O)(CH3)	111.3150	0.000	1	111.6057	2.821	7	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|H<1>,1|S<4>}	O(CC[5]O)(CH3)	115.3460	0.000	1	111.6057	2.821	7	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){2|C<3>}	O(CC[5]O)(CH3)	110.9158	0.343	5	111.6057	2.821	7	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]N)(COO){2|C<3>}	O(CC[5]O)(CCHH)	113.6740	1.494	3	113.6740	2.233	3	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]O)(COO){1|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.8910	0.000	1	111.8910	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]P)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]P)(COO){1|C<3>,1|O<1>,1|O<2>}	O(CC[5]O)(CH3)	110.7330	0.000	1	110.7330	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]S)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]C[5]S)(COO){2|C<3>}	O(CC[5]O)(CCHH)	113.4098	0.855	6	113.4098	0.731	6	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]N[5]C)(COO){1|H<1>}	O(CC[5]O)(CH3)	111.8290	0.000	1	111.8290	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]O[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]O[5]N)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	109.8770	0.000	1	109.8770	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)(C[5]P[5]C)(COO){4|C<3>}	O(CC[5]O)(CH3)	110.7180	0.000	1	110.7180	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	114.8500	0.000	1	114.8500	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	111.3390	0.259	2	111.7129	0.611	32	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|C<4>,2|C<3>}	O(CC[5]O)(CH3)	111.7500	0.000	1	111.7129	0.611	32	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|Ni<4>,1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	111.9750	0.631	2	111.7129	0.611	32	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){1|O<2>,2|C<4>}	O(CC[5]O)(CH3)	110.6350	0.000	1	111.7129	0.611	32	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]C)2(COO){2|C<3>}	O(CC[5]O)(CH3)	111.7615	0.820	26	111.7129	0.611	32	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)(CCHH)	113.8755	0.721	2	113.8755	0.519	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]N[5]C)(COO){1|C<4>}	O(CC[5]O)(CCHH)	109.9865	0.759	2	109.9865	0.576	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]H)(C[5]O[5]O)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	111.0750	0.000	1	111.0750	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,1|O<2>}	O(CC[5]O)(CCHH)	111.4785	0.170	2	111.4785	0.029	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]O[5]N)(COO){2|H<1>}	O(CC[5]O)(CCHH)	113.5150	0.000	1	113.5150	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O)(C[5]S[5]N)(COO){1|C<3>}	O(CC[5]O)(CH3)	113.6200	0.000	1	113.6200	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]O[5])(C[5]C[5]O)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	111.2370	0.000	1	111.2370	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Si)(C[5]C[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]Si)(C[5]C[5]O)(COO){1|S<4>,3|H<1>}	O(CC[5]O)(CCHH)	111.8090	0.000	1	111.8090	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6]O[5])(C[5]C[5]O)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5]O)(CH3)	110.2140	0.000	1	110.2140	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO){1|H<1>,2|C<3>,3|C<4>}	O(CC[5]O)(CH3)	111.8290	0.000	1	111.0475	1.221	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]O)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.2660	0.000	1	111.0475	1.221	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|C<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.4760	0.000	1	111.8388	0.911	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	112.6860	0.000	1	111.8388	0.911	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){4|C<3>}	O(CC[5]O)(CCHH)	112.0965	0.162	2	111.8388	0.911	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.9875	0.801	4	111.9875	0.642	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(COO){4|C<3>}	O(CC[5]O)(CCHH)	112.1478	1.358	4	112.1478	1.845	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	112.5130	0.000	1	112.5130	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]O)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.3550	0.000	1	110.3550	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CH3)	113.1840	0.000	1	111.7665	4.019	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.3490	0.000	1	111.7665	4.019	2	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]N[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]N[5]N)(COO){1|Cu<6>,1|H<1>}	O(CC[5]O)(CCHH)	112.0162	1.092	4	112.0162	1.191	4	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]H)(C[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	111.3930	0.000	1	111.3930	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]O)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]O)(C[5]P[5]C)(COO){2|O<2>}	O(CC[5]O)(CH3)	110.5580	0.000	1	110.5580	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]S)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]S)(C[5]P[5]C)(COO){2|O<2>}	O(CC[5]O)(CH3)	111.8740	0.000	1	111.8740	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]Se[5]C)(C[5]C[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]Se[5]C)(C[5]C[5]N)(COO){1|N<2>}	O(CC[5]O)(CH3)	114.5730	0.000	1	114.5730	0.000	1	111.9092	1.494	118	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[3x5]C)(N[5]C[3x5]C)(COO){1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	110.8470	0.000	1	110.8470	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	110.9010	0.000	1	110.9010	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C)(N[5]C[5,6]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.7100	0.000	1	110.7100	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(COO){1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	109.6030	0.000	1	109.6030	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CC3)	109.2050	0.000	1	109.2050	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|O<2>,2|C<3>}	O(CC[5]O)(CCHH)	109.9540	0.000	1	109.9540	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]C)(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CH3)	113.5530	0.000	1	113.5530	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	109.9250	0.000	1	109.9250	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]C)(N[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(CCHH)	109.0930	0.000	1	109.0930	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]N[5]Ru)(N[5]N[5]C)(COO){1|C<3>}	O(CC[5]O)(CCHH)	113.1130	0.000	1	113.1130	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]O[5]O)(N[5]N[5]O)(COO){1|C<4>}	O(CC[5]O)(CH3)	110.2930	0.000	1	110.2930	0.000	1	110.6543	2.134	11	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:P[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](C[5]C[5]C)(P[5]C[5]2)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]P[5])(OC)(O)	C[5](C[5]C[5]C)(P[5]C[5]2)(COO){2|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.0775	1.303	2	111.0775	1.698	2	111.0775	1.698	2	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:S[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]S[5])(OC)(O)	C[5](C[5]C[5,6a]O)(S[5]C[5,6a]O)(COO){2|C<3>}	O(CC[5]O)(CC3)	108.4240	0.000	1	108.4240	0.000	1	108.4240	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[4,5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[4,5]C[5])(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO)	O(CC[5]O)(CHHO)	C(C[5]N[4,5]C[5])(OC)(O)	C[5](N[4,5]C[4,5]C[4])(C[5]C[5]S)(COO){1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)(CHHO)	111.8790	0.000	1	111.8790	0.000	1	111.8790	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,5]C[5])(OC)(O)	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5]C[5])(OC)(O)	C[5](N[5,5]N[5,5,6]C[5])(C[5]C[5,6]C)(COO){1|C<3>,1|O<1>,3|C<4>}	O(CC[5]O)(CH3)	111.8570	0.000	1	111.8570	0.000	1	111.8570	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,5a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,5a]C[5])(OC)(O)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,5a]C[5])(OC)(O)	C[5](N[5,5a]N[5,5a]B[5a])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	O(CC[5]O)(CH3)	110.6770	0.000	1	110.6770	0.000	1	110.6770	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]B[6])(C[5]S[5]H)(COO){1|N<2>,1|O<2>,2|F<1>}	O(CC[5]O)(CCHH)	110.7980	0.000	1	110.7980	0.000	1	109.5317	2.139	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]C)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.0960	0.000	1	110.0960	0.000	1	109.5317	2.139	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]Pt)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	108.5450	0.000	1	108.5450	0.000	1	109.5317	2.139	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5])(COO){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.3110	0.000	1	110.3110	0.000	1	109.5317	2.139	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]N[5,6]B[6])(C[5]N[5]C)(COO){1|B<4>,1|N<3>,2|C<3>}	O(CC[5]O)(CCHH)	108.7200	2.424	2	108.7200	5.876	2	109.5317	2.139	6	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6a]C[5])(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5,6a]C[5])(OC)(O)	C[5](N[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]C)(COO){2|O<2>,4|C<3>}	O(CC[5]O)(CCHH)	109.9290	0.000	1	109.9290	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pd)(C[5]O[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pd)(C[5]O[5]H)(COO){1|C<3>}	O(CC[5]O)(CH3)	112.5720	0.000	1	112.5720	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pt)(C[5]O[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[5]Pt)(C[5]O[5]H)(COO){1|C<3>}	O(CC[5]O)(CH3)	114.0120	0.000	1	114.0120	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]2)(COO){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.5680	0.000	1	111.5680	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.1550	0.000	1	111.1550	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO){1|Mo<8>}	O(CC[5]O)(CCHH)	110.3945	1.257	2	110.3945	1.579	2	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Mo)(C[5]N[5]C)(COO){1|Mo<8>}	O(CC[5]O)(CH3)	110.4680	0.000	1	110.4680	0.000	1	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(COO){1|B<4>,1|C<4>}	O(CC[5]O)(CH3)	113.6265	2.508	6	113.6265	6.292	6	112.3037	4.976	14	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	C-3:Si-4:	C(C[5]N[5]2)(OSi)(O)	C[5](N[5]C[5]C)2(COO)	O(CC[5]O)(SiC3)	C(C[5]N[5]2)(OSi)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	O(CC[5]O)(SiC3)	114.5210	0.000	1	114.5210	0.000	1	114.5210	0.000	1	111.6492	2.708	173	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	4:3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	B-4:C-3:	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[5]C)2(COO)	O(BC[6a]3)(CC[5]O)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[5]C)2(COO){2|C<4>}	O(BC[6a]3)(CC[5]O)	111.2670	0.000	1	111.2670	0.000	1	110.8415	0.362	2	110.8415	0.362	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:3:3:	4:3:	C[5]-3:O-2:O-1:	N[5]-3:N[5]-3:C-3:	B-4:C-3:	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO)	O(BC[6a]3)(CC[5]O)	C(C[5]N[5]2)(OB)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]P)(COO){2|C<3>,4|H<1>}	O(BC[6a]3)(CC[5]O)	110.4160	0.000	1	110.4160	0.000	1	110.8415	0.362	2	110.8415	0.362	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:3:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO)	O(CC[6a]O)(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CC[6a]O)(CC[5]O)	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	118.3170	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[4,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[4,5]C[5])(OC)(O)	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[4,5]C[5])(OC)(O)	C[5](C[4,5]C[4,5]C[4])(C[5]C[6a]C[5]H)(COO){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	O(CC[5]O)(CH3)	113.0950	0.000	1	113.0950	0.000	1	113.0950	0.000	1	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6])(C[5]C[5]HH)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.1260	0.000	1	110.1260	0.000	1	110.7363	0.515	3	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(COO){2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	110.5560	0.000	1	110.5560	0.000	1	110.7363	0.515	3	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]CC)(COO){4|C<3>}	O(CC[5]O)(CH3)	111.5270	0.000	1	111.5270	0.000	1	110.7363	0.515	3	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]N[5]CC)(COO){3|C<3>}	O(CC[5]O)(CH3)	111.0590	0.000	1	111.0590	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C)(C[5]O[5]OO)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	111.1060	0.000	1	111.1060	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.6430	0.000	1	111.6430	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a])(C[5]N[5]HH)(COO){1|C<4>,4|C<3>}	O(CC[5]O)(CH3)	110.4710	0.000	1	110.4710	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]H)(C[5]S[5]HH)(COO){2|C<4>,2|O<1>}	O(CC[5]O)(CH3)	110.6440	0.000	1	110.6440	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(COO){4|C<3>}	O(CC[5]O)(CCHH)	113.6510	0.000	1	113.6510	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5,5]HH)(COO){2|C<2>,4|C<3>}	O(CC[5]O)(CCHH)	110.5910	0.000	1	110.5910	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(COO){2|C<2>,4|C<3>}	O(CC[5]O)(CH3)	113.6690	0.000	1	113.6690	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]N[5]CC)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	112.3440	0.000	1	112.3440	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5])(C[5]S[5]HH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.9500	0.000	1	110.9500	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|C<4>,1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	112.8430	0.000	1	113.1490	0.187	2	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5,5]HH)(COO){1|S<4>,4|C<3>}	O(CC[5]O)(CCHH)	113.4550	0.000	1	113.1490	0.187	2	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CC)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	113.0990	0.000	1	113.0990	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5])(C[5]C[5]CO)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	113.6810	0.584	2	113.6810	0.341	2	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5,6]HH)(COO){4|C<3>}	O(CC[5]O)(CH3)	109.6105	0.196	2	109.6105	0.038	2	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(COO){4|C<3>}	O(CC[5]O)(CCHH)	110.2300	0.000	1	110.2300	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]S[5])(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	113.1760	0.000	1	113.1760	0.000	1	111.8692	2.243	19	111.7747	2.116	23	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	3:4:3:	4:3:	C[5]-3:O-2:O-1:	C[5,5]-3:C[5]-4:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO){1|C<2>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	111.6635	0.267	4	111.6635	0.071	4	111.6635	0.071	4	111.6635	0.071	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[3,5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[3,5]N[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[3,5]N[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(N[5]N[5])(COO){1|H<1>,1|O<1>,2|C<2>,2|C<3>}	O(CC[5]O)(CCHH)	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5])(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	110.1300	0.000	1	110.1300	0.000	1	110.9880	3.015	4	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,5]S[5]H)(N[5]O[5])(COO){1|N<2>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	112.0700	0.000	1	112.0700	0.000	1	110.9880	3.015	4	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(N[5]N[5,6])(COO){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	112.7620	0.000	1	112.7620	0.000	1	110.9880	3.015	4	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5]3)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5]3)(N[5]N[5])(COO){1|C<4>,1|N<2>,1|O<1>,2|C<2>,2|C<3>}	O(CC[5]O)(CCHH)	108.9900	0.000	1	108.9900	0.000	1	110.9880	3.015	4	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]N[5])(COO){1|C<4>,2|C<3>}	O(CC[5]O)(CCHH)	110.1720	0.000	1	110.1720	0.000	1	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]O[5])(COO){1|C<3>,1|N<3>}	O(CC[5]O)(CCHH)	113.4650	0.000	1	113.4650	0.000	1	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6])(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CC3)	108.8850	0.000	1	108.8850	0.000	1	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]O[5])(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	110.4180	1.036	3	110.4180	1.074	3	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5])(COO){1|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.2000	0.000	1	110.2000	0.000	1	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<2>,1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	113.9410	1.369	2	113.7825	0.461	6	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	113.7980	0.000	1	113.7825	0.461	6	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5])(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	113.6717	0.414	3	113.7825	0.461	6	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5])(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	109.9250	0.000	1	109.9250	0.000	1	111.8997	4.125	14	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:N[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]P[5])(OC)(O)	C[5](P[5]N[5]CW)(N[5]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]N[5]P[5])(OC)(O)	C[5](P[5]N[5]CW)(N[5]C[5])(COO){1|C<3>}	O(CC[5]O)(CCHH)	111.5370	0.000	1	111.5370	0.000	1	111.5370	0.000	1	111.7694	3.566	20	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:2:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-2:C-3:	C[6]-4:C-3:	C(C[5]C[5]N[5])(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO)	O(C[6]C[6]2H)(CC[5]O)	C(C[5]C[5]N[5])(OC[6])(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5])(COO){1|H<1>,3|C<3>}	O(C[6]C[6]2H)(CC[5]O)	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	108.8540	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,5]C[5])(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	O(CC[5]H)(H)	C(C[5]C[5,5]C[5])(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]H)(H)	120.8035	0.291	2	120.8035	0.084	2	120.8035	0.084	2	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[3,5]C[5])(OH)(O)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[3,5]C[5])(OH)(O)	C[5](C[3,5]C[3,5]C[3]C)(C[5]C[5]H)(COO){1|C<4>,4|H<1>}	O(CC[5]O)(H)	115.0070	0.000	1	115.0070	0.000	1	115.0070	0.000	1	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[4,5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[4,5]C[5])(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[4,5]C[5])(OH)(O)	C[5](C[4,5]C[4,5]C[4]H)(C[5]S[5]H)(COO){1|C<4>,1|H<1>,1|O<1>}	O(CC[5]O)(H)	115.8310	0.000	1	115.8310	0.000	1	115.8310	0.000	1	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,5]C[5])(OH)(O)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5,5]C[5])(OH)(O)	C[5](C[5,5]C[3x5]C[5]H)(C[5]C[5,5]H)(COO){3|H<1>,4|C<4>}	O(CC[5]O)(H)	115.3140	0.000	1	115.3140	0.000	1	115.3140	0.000	1	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,6]C[5])(OH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5,6]C[5])(OH)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[5]O)(H)	114.1600	0.000	1	114.1600	0.000	1	114.1600	0.000	1	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]C)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(H)	114.1800	0.873	2	114.1800	0.761	2	115.2577	3.904	9	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	O(CC[5]O)(H)	119.7970	0.000	1	119.7970	0.000	1	115.2577	3.904	9	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	O(CC[5]O)(H)	113.5485	0.866	2	113.5485	0.750	2	115.2577	3.904	9	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(H)	114.8510	0.000	1	114.8510	0.000	1	115.2577	3.904	9	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:1:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]H)(COO){4|C<3>}	O(CC[5]O)(H)	115.7380	0.213	3	115.7380	0.045	3	115.2577	3.904	9	115.9492	6.232	15	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:3:	C[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO)	O(CC[5]H)(CCC)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CHO){2|C<3>}	O(CC[5]H)(CCC)	127.8260	0.000	1	127.8260	0.000	1	127.8260	0.000	1	113.2819	43.843	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(COO){2|C<3>}	O(C[6a]C[6a]2)(CC[5]O)	108.2220	0.000	1	108.2220	0.000	1	110.8578	3.254	6	113.2819	43.843	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<4>,2|C<3>,3|H<1>}	O(C[6a]C[6a]2)(CC[5]O)	109.5550	0.000	1	109.5550	0.000	1	110.8578	3.254	6	113.2819	43.843	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	O(C[6a]C[6a]2)(CC[5]O)	C(C[5]C[5]2)(OC[6a])(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	O(C[6a]C[6a]2)(CC[5]O)	111.8425	1.118	4	111.8425	1.250	4	110.8578	3.254	6	113.2819	43.843	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[3,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[3,5]C[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[3,5]C[5])(OC)(O)	C[5](C[3,5]C[3]2C[5])(C[5]O[5]C)(COO){2|C<3>,4|H<1>}	O(CC[5]O)(CCHH)	112.5480	0.000	1	112.5480	0.000	1	112.5480	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[3x5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	111.3600	0.000	1	111.2430	0.027	2	111.2430	0.027	2	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[3x5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3x5]C[5])(OC)(O)	C[5](C[3x5]C[3x5]C[5]2)(C[5]N[5]C)(COO){1|C<2>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5]O)(CH3)	111.1260	0.000	1	111.2430	0.027	2	111.2430	0.027	2	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[4,5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[4,5,6]C[5])(OC)(O)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[4,5,6]C[5])(OC)(O)	C[5](C[4,5,6]C[4,5,6]C[3,4]C[6])(C[5]O[5]C)(COO){1|O<1>,2|C<3>,3|C<4>}	O(CC[5]O)(CCHH)	112.0870	0.000	1	112.0870	0.000	1	112.0870	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5,6,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5,6,6]C[5])(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5,6,6]C[5])(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[5]C[6a]O[5])(COO){8|C<3>}	O(CC[5]O)(CCHH)	112.5960	0.000	1	112.5960	0.000	1	112.5960	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]2)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]2)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]N[5,5]S[5])(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	109.5500	0.000	1	109.5500	0.000	1	109.5500	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5,6]N[5,6]C[6])(COO){1|O<1>,1|O<2>,1|S<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.8620	0.000	1	112.8620	0.000	1	114.2555	3.884	2	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5,6]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5,6])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]N[5,6]C[6])(COO){1|O<2>,1|S<2>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	115.6490	0.000	1	115.6490	0.000	1	114.2555	3.884	2	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]H)(C[5]N[5,6]H)(COO){3|C<4>,3|H<1>}	O(CC[5]O)(CH3)	112.2770	0.000	1	112.2770	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5,6]C[5]O)(C[5]C[5,6]C)(COO){1|C<4>,1|N<3>,3|C<3>}	O(CC[5]O)(CH3)	113.5350	0.000	1	113.5350	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	114.1015	0.372	4	114.1015	0.139	4	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|S<3>,2|H<1>,2|O<2>}	O(CC[5]O)(CCHH)	111.6290	0.000	1	112.0537	0.312	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	O(CC[5]O)(CCHH)	112.6870	0.000	1	112.0537	0.312	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<3>,2|O<2>,3|H<1>}	O(CC[5]O)(CCHH)	111.8450	0.000	1	112.0537	0.312	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(COO){3|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.6265	0.966	10	112.6265	0.934	10	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]O[5])(COO){1|C<2>,1|O<2>,4|C<3>}	O(CC[5]O)(CCHH)	109.9230	0.273	2	109.9230	0.074	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]N)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)(CCHH)	111.7580	0.000	1	111.7580	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]C)(COO){1|O<1>,1|O<2>,3|C<3>}	O(CC[5]O)(CCHH)	113.7740	0.000	1	113.7740	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|N<3>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	111.7180	0.000	1	111.7180	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[5]O)(CH3)	112.3300	0.000	1	112.3300	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]2C[5,6])(C[5]N[5,6]C)(COO){1|C<4>,6|C<3>}	O(CC[5]O)(CH3)	112.1520	0.000	1	112.1520	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[3,5]C[5])(C[5]C[3,5]H)(COO){1|N<3>,1|O<1>,1|S<4>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	112.0730	0.000	1	112.0730	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|O<1>,3|C<3>,3|N<3>}	O(CC[5]O)(CH3)	111.4740	0.395	2	111.8132	0.479	5	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5,5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.0393	0.830	3	111.8132	0.479	5	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[5]O)(CH3)	112.3110	0.000	1	112.3110	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]O[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	110.2980	0.000	1	110.2980	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[5]O)(CH3)	111.2745	0.022	2	111.2745	0.000	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]N[5,6]H)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CH3)	112.5685	0.186	2	112.5685	0.035	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	112.1343	0.493	3	112.1866	0.177	5	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	111.9470	0.000	1	112.1866	0.177	5	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|O<1>,1|O<2>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	112.5830	0.000	1	112.1866	0.177	5	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.6950	0.000	1	111.4513	0.163	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	110.9850	0.000	1	111.4513	0.163	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(COO){1|N<3>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	111.6740	0.000	1	111.4513	0.163	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]I)(COO){1|I<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.3620	0.000	1	110.3620	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|C<4>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	112.6315	0.330	2	112.6170	0.055	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]C)(COO){1|N<3>,1|O<1>,5|C<3>}	O(CC[5]O)(CH3)	112.5880	0.000	1	112.6170	0.055	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]N)(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	113.0000	0.000	1	113.0000	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CC3)	111.4970	0.000	1	111.4970	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CCHH)	111.5400	0.000	1	111.6455	0.022	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]H)(COO){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)(CCHH)	111.7510	0.000	1	111.6455	0.022	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5]N)(COO){1|N<3>,2|C<3>,2|O<1>}	O(CC[5]O)(CH3)	112.1255	1.302	2	112.1255	1.695	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	112.0900	0.763	3	112.0900	0.583	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CCHH)	111.9750	0.000	1	111.9750	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	O(CC[5]O)(CH3)	111.9250	0.000	1	111.9250	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]C[6a])(C[5]C[5]H)(COO){1|S<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.8240	0.000	1	111.8240	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]H)(COO){5|C<3>}	O(CC[5]O)(CCHH)	111.5980	0.000	1	111.5980	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[6a]O[5])(COO){5|C<3>}	O(CC[5]O)(CCHH)	110.5560	0.000	1	110.5560	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){1|C<2>,1|N<3>,1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	112.6570	0.000	1	112.2810	0.283	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]C)(COO){3|C<3>,4|O<2>}	O(CC[5]O)(CH3)	111.9050	0.000	1	112.2810	0.283	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO){1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CC3)	110.0310	0.375	2	110.0310	0.140	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(COO){1|O<1>,3|C<3>,3|H<1>}	O(CC[5]O)(CCHH)	110.2070	0.000	1	110.2070	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]3)(C[5]N[5]C)(COO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	O(CC[5]O)(CH3)	111.8070	0.000	1	111.8070	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){1|N<2>,5|C<3>}	O(CC[5]O)(CH3)	113.1810	0.000	1	113.5095	0.216	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(COO){2|C<4>,4|C<3>}	O(CC[5]O)(CH3)	113.8380	0.000	1	113.5095	0.216	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]H)(COO){2|C<4>,4|C<3>}	O(CC[5]O)(CCHH)	110.9650	0.000	1	110.9650	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(COO){2|N<2>,3|C<3>}	O(CC[5]O)(CH3)	112.1510	0.000	1	112.1510	0.000	1	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C)(COO){1|N<2>,3|C<3>}	O(CC[5]O)(CCHH)	111.3865	0.018	2	111.3865	0.000	2	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){1|C<4>,1|S<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.2780	0.000	1	111.3037	1.529	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.8165	1.217	2	111.3037	1.529	3	112.0354	1.126	79	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,5]N[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]O[5]O)(COO){4|C<3>}	O(CC[5]O)(CH3)	108.0820	0.000	1	108.0820	0.000	1	108.0820	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,5,6]N[6]H)(C[5]C[5,5,6]C[6a])(COO){1|H<1>,3|C<3>,4|C<4>}	O(CC[5]O)(CH3)	113.9860	0.123	3	113.9860	0.015	3	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6,6a]C[6]H)(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.7795	0.561	2	110.7795	0.314	2	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]N)(COO){1|C<2>,2|C<3>,2|O<2>}	O(CC[5]O)(CH3)	113.8530	0.000	1	113.8530	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.9860	0.000	1	112.9860	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){1|C<3>,2|O<2>,4|H<1>}	O(CC[5]O)(CCHH)	113.0230	0.000	1	113.0230	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(COO){3|C<3>,3|H<1>}	O(CC[5]O)(CH3)	111.9300	0.068	2	111.9300	0.005	2	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	114.7560	0.000	1	114.7560	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]O[5])(C[5]C[5]O)(COO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.4350	0.000	1	112.4350	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(C[5]C[5,6a]C[6a])(COO){1|C<4>,2|H<1>,6|C<3>}	O(CC[5]O)(CCHH)	113.0190	0.653	2	113.0190	0.427	2	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]O[5])(C[5]C[5]C)(COO){1|N<2>,5|C<3>}	O(CC[5]O)(CH3)	112.4900	0.000	1	112.4900	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]C)(C[5]C[5]H)(COO){2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	110.6730	0.000	2	110.6730	0.000	2	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.4020	0.000	1	111.4020	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,5,6]C[6a]C[6])(C[5]N[5,5]C)(COO){2|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.7230	0.000	1	112.7230	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6,6a]H)(C[5]C[5,6]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.6650	1.375	2	111.6650	1.890	2	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6,6]C[6]H)(C[5]C[5,6,6]C[6a])(COO){2|C<4>,2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	113.4590	0.000	1	113.4590	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5]O[5]C)(COO){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(CC[5]O)(CH3)	110.7910	0.000	1	110.7910	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]H)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	111.6840	0.000	1	111.6840	0.000	1	112.4039	1.628	24	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5,6]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5,6]N[5])(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]O)(COO){1|C<4>,2|H<1>,2|O<2>}	O(CC[5]O)(CCHH)	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	111.7110	0.000	1	111.7110	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5,6]HH)(C[5]C[5,5,6]H)(COO){2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.0500	0.000	1	112.0500	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]H)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]O)(CH3)	111.6350	0.000	1	111.6350	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]CH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.2807	1.207	3	112.2807	1.456	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]O)(CH3)	111.5910	0.000	1	112.4087	1.630	4	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	O(CC[5]O)(CH3)	114.1410	0.000	1	112.4087	1.630	4	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){2|C<3>,2|C<4>,2|H<1>}	O(CC[5]O)(CH3)	112.5850	0.000	1	112.4087	1.630	4	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]H)(COO){6|C<3>}	O(CC[5]O)(CH3)	111.3180	0.000	1	112.4087	1.630	4	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|O<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CC3)	110.2440	0.410	2	110.2440	0.168	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<2>,5|C<3>}	O(CC[5]O)(CCHH)	111.8190	0.000	1	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<2>,3|C<3>}	O(CC[5]O)(CCHH)	111.8730	0.000	1	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	111.5725	0.029	2	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){1|H<1>,5|C<3>}	O(CC[5]O)(CCHH)	112.5540	0.000	1	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|C<2>,4|C<3>}	O(CC[5]O)(CCHH)	110.5860	0.000	1	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	112.0570	0.000	1	111.7191	0.362	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CCHH)	111.0420	0.000	1	111.6520	0.744	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	112.2620	0.000	1	111.6520	0.744	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CC)(C[5]O[5]C)(COO){2|C<3>}	O(CC[5]O)(CCHH)	112.4960	0.000	1	112.4960	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CH3)	111.1510	0.000	1	111.1510	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]CH)(C[5]N[5,6]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	112.4880	0.000	1	112.4880	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|H<1>}	O(CC[5]O)(CC3)	111.0330	0.000	1	111.0330	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,6]HH)(C[5]C[5]H)(COO){1|Br<1>,2|C<4>}	O(CC[5]O)(CCHH)	110.4900	0.000	1	110.4900	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|C<4>}	O(CC[5]O)(CH3)	112.8060	0.000	1	112.6870	0.028	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|O<2>}	O(CC[5]O)(CH3)	112.5680	0.000	1	112.6870	0.028	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	114.8415	2.313	2	114.8415	5.350	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<4>,3|H<1>}	O(CC[5]O)(CCHH)	112.5000	0.000	1	111.1860	1.299	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.5290	0.088	2	111.1860	1.299	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]C[5]H)(COO){1|C<3>,3|H<1>}	O(CC[5]O)(CH3)	112.2160	0.706	2	112.2160	0.498	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)(CCHH)	112.0860	0.000	1	112.0860	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	O(CC[5]O)(CCCH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCCH)	110.9280	0.000	1	110.9280	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CH)(C[5]O[5]C)(COO){2|C<3>}	O(CC[5]O)(CH3)	114.3600	0.000	1	114.3600	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CO)(C[5]C[5]C)(COO){1|O<1>,1|P<4>}	O(CC[5]O)(CH3)	112.2670	0.000	1	112.2670	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]CS)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)(CCHH)	110.3230	0.000	1	110.3230	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	111.1160	0.000	1	111.1160	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]H)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CC3)	112.2360	0.000	1	112.2360	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){4|H<1>}	O(CC[5]O)(CCHH)	111.6797	0.232	3	111.6797	0.054	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]C[5]N)(COO){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	O(CC[5]O)(CH3)	112.5530	0.411	6	112.5530	0.169	6	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)(CCHH)	114.3410	0.000	1	114.3410	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]C)(COO){1|H<1>,1|O<1>}	O(CC[5]O)(CH3)	114.3250	0.000	1	114.3250	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]N)(COO){1|C<3>,1|O<1>}	O(CC[5]O)(CCHH)	112.0600	0.000	1	112.0600	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]O[5]N)(COO){1|O<1>}	O(CC[5]O)(CH3)	112.6870	0.000	1	112.6870	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]HH)(C[5]S[5]N)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	112.0353	0.998	3	112.0353	0.996	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5]SeC)(C[5]N[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)(CCHH)	111.0710	0.000	1	111.0710	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|S<2>,4|H<1>}	O(CC[5]O)(CH3)	111.7920	0.000	1	111.7920	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	110.4360	0.000	1	110.4360	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2C[5])(C[5]C[6a]C[5])(COO){1|Pd<5>,1|C<4>,7|C<3>}	O(CC[5]O)(CCHH)	113.2840	0.000	1	113.2840	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){2|C<4>,4|C<3>}	O(CC[5]O)(CH3)	109.2980	0.000	1	110.4390	2.604	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]2N[5])(C[5]P[5]C)(COO){6|C<3>}	O(CC[5]O)(CH3)	111.5800	0.000	1	110.4390	2.604	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]C)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5]O)(CH3)	112.7040	0.000	1	112.7040	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]C[6])(C[5]C[6a]C[5])(COO){1|Pd<5>,2|C<4>,6|C<3>}	O(CC[5]O)(CCHH)	111.1110	0.000	1	111.1110	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5,5]H)(COO){1|H<1>,5|C<3>}	O(CC[5]O)(CH3)	111.6360	0.000	1	111.6360	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){1|C<2>,2|H<1>,3|C<3>}	O(CC[5]O)(CCHH)	112.9400	0.000	1	112.6000	0.231	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|C<2>,3|C<3>}	O(CC[5]O)(CCHH)	112.2600	0.000	1	112.6000	0.231	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.7270	0.000	1	112.7270	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(COO){1|O<1>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	112.4995	0.272	2	112.4995	0.074	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(COO){1|S<4>,5|C<3>}	O(CC[5]O)(CH3)	110.9310	0.000	1	110.9310	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]S[5])(COO){2|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	110.6200	0.000	1	110.6200	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CCHH)	112.8460	0.000	1	112.8460	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(COO){5|C<3>}	O(CC[5]O)(CH3)	114.8000	0.000	1	114.8000	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]F)(COO){1|S<4>,4|C<3>}	O(CC[5]O)(CCHH)	111.8460	0.000	1	111.8460	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.4160	0.000	1	111.4160	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]C)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	110.4100	0.000	1	110.4100	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]C[6a]N[5])(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[5]O)(CH3)	113.3010	0.000	1	113.3010	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]N)(C[5]O[5]C)(COO){1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	110.5180	0.000	1	110.5180	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(COO){2|C<2>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	113.8240	0.000	1	113.8240	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]C[5]O)(C[5]O[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	111.9010	0.000	1	111.9010	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	112.0121	1.240	7	112.0121	1.536	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[5]O)(CCHH)	111.2125	1.610	2	111.9061	1.127	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	112.7830	0.000	1	111.9061	1.127	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|P<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	111.2500	0.000	1	111.9061	1.127	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CCHH)	112.6350	0.928	2	111.9061	1.127	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,3|C<3>}	O(CC[5]O)(CCHH)	111.6150	0.000	1	111.9061	1.127	7	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|H<1>,4|C<3>}	O(CC[5]O)(CH3)	111.4850	0.000	1	111.5980	0.026	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.7110	0.000	1	111.5980	0.026	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]O)(COO){1|O<1>,3|C<3>}	O(CC[5]O)(CCHH)	112.8100	0.000	1	112.8100	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]N[5]H)(C[5]C[6a]C[5])(COO){1|H<1>,6|C<3>}	O(CC[5]O)(CH3)	110.3200	0.000	1	110.3200	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){1|N<2>,2|C<3>}	O(CC[5]O)(CH3)	111.3720	0.000	1	111.9180	0.596	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]C)(C[5]C[5]C)(COO){2|C<3>,2|O<2>}	O(CC[5]O)(CH3)	112.4640	0.000	1	111.9180	0.596	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CH3)	110.7470	0.000	1	110.9420	1.224	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(COO){2|C<2>,2|C<3>}	O(CC[5]O)(CH3)	111.0395	1.546	2	110.9420	1.224	3	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]H)(COO){2|C<2>,2|C<3>}	O(CC[5]O)(CH3)	111.9750	0.000	1	111.9750	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(COO){1|O<1>,2|C<3>}	O(CC[5]O)(CH3)	113.6040	0.000	1	113.6040	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[6a]P[5]C)(C[5]C[5]C)(COO){5|C<3>}	O(CC[5]O)(CH3)	111.4610	0.000	1	111.4610	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,5a]CH)(C[5]N[5,5a]N)(COO){2|C<3>}	O(CC[5]O)(CH3)	112.1520	0.000	1	112.1520	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5,6a]C[6a]H)(C[5]N[5,6a]N)(COO){4|C<3>}	O(CC[5]O)(CCHH)	112.9190	0.000	1	112.9190	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CC)(C[5]C[5]H)(COO){1|O<1>,2|C<4>}	O(CC[5]O)(CCHH)	111.9785	0.933	2	111.9785	0.870	2	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CH)(C[5]C[5]C)(COO){1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	109.6400	0.000	1	109.6400	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]CO)(C[5]C[5]C)(COO){1|C<4>,1|O<1>}	O(CC[5]O)(CCHH)	111.0710	0.000	1	111.0710	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]C)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	110.0970	0.000	1	110.0970	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]CC)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CH3)	112.4470	0.000	1	112.4470	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]O[5]OO)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)(CH3)	111.0830	0.000	1	111.0830	0.000	1	111.9548	1.345	118	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	O(CC[5]O)(CC3)	109.3090	0.000	1	109.3090	0.000	1	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]O[5]O)(COO){4|C<3>}	O(CC[5]O)(CCHH)	109.5230	0.000	1	109.5230	0.000	1	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]O)(COO){2|C<3>,2|H<1>}	O(CC[5]O)(CH3)	111.2823	0.480	4	111.2823	0.231	4	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(CCHH)	109.1630	0.000	1	111.9990	16.086	2	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[5]HH)(N[5]O[5]O)(COO){1|H<1>,1|N<3>}	O(CC[5]O)(CCHH)	114.8350	0.000	1	111.9990	16.086	2	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|C<4>,3|C<3>}	O(CC[5]O)(CCHH)	108.4000	0.000	1	112.0860	10.191	3	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|F<1>,1|H<1>,2|C<3>}	O(CC[5]O)(CCHH)	113.9290	0.038	2	112.0860	10.191	3	111.2925	4.711	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	N[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CH3)	C(C[5]N[5,6]C[5])(OC)(O)	C[5](N[5,6]C[5,6]C[6]C)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[5]O)(CH3)	109.6325	0.402	2	109.6325	0.162	2	109.6325	0.162	2	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[5]CO)(C[5]O[5]O)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[5]CO)(C[5]O[5]O)(COO){2|H<1>}	O(CC[5]O)(CH3)	110.1770	0.000	1	110.1770	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]C)(COO){7|C<3>}	O(CC[5]O)(CH3)	110.9370	0.000	1	110.9370	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]C[5]C)(COO){6|C<3>}	O(CC[5]O)(CH3)	109.9660	0.000	1	109.9660	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Ge[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Ge[5]C)(COO){3|Cl<1>,5|C<3>}	O(CC[5]O)(CH3)	112.0880	0.000	1	112.0880	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO){2|Cl<1>,1|C<4>,5|C<3>}	O(CC[5]O)(CH3)	111.7990	0.967	2	111.9963	0.585	3	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]Si[5]C)(COO){3|Cl<1>,5|C<3>}	O(CC[5]O)(CH3)	112.3910	0.000	1	111.9963	0.585	3	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]O)(CH3)	109.5280	0.000	1	109.5280	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]CC)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]CC)(C[5]C[5]C)(COO){2|C<3>}	O(CC[5]O)(CH3)	110.7690	0.000	1	110.7690	0.000	1	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO){1|O<1>}	O(CC[5]O)(CH3)	111.0770	0.000	1	110.8695	0.086	2	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]N[5]OO)(C[5]C[5]C)(COO){1|S<1>}	O(CC[5]O)(CH3)	110.6620	0.000	1	110.8695	0.086	2	111.0175	0.942	11	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	3:4:	C[5]-3:O-2:S-1:	P[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(S)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COS)	O(CC[5]S)(CH3)	C(C[5]C[5]P[5])(OC)(S)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(COS){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]S)(CH3)	109.2560	0.000	1	109.2560	0.000	1	109.2560	0.000	1	111.9079	1.647	256	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	O(C[5]C[5]N[5]H)(CC[5]H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){2|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)(CC[5]H)	120.5660	0.000	1	120.5660	0.000	1	120.5677	0.620	6	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	O(C[5]C[5]O[5]H)(CC[5]H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5]O[5]H)(CC[5]H)	121.1500	0.000	1	120.5680	0.775	5	120.5677	0.620	6	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	O(C[5]C[5]O[5]H)(CC[5]H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]O[5]H)(CC[5]H)	120.5947	1.077	3	120.5680	0.775	5	120.5677	0.620	6	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO)	O(C[5]C[5]O[5]H)(CC[5]H)	C(C[5]C[5,5]C[5])(OC[5])(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CHO){2|C<3>,3|H<1>}	O(C[5]C[5]O[5]H)(CC[5]H)	119.9060	0.000	1	120.5680	0.775	5	120.5677	0.620	6	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	112.6060	0.000	1	112.6060	0.000	1	111.7895	2.629	4	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]C)(COO){2|C<4>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	109.5560	0.000	1	109.5560	0.000	1	111.7895	2.629	4	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]H)(COO){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6a]HH)(CC[5]O)	111.7140	0.000	1	111.7140	0.000	1	111.7895	2.629	4	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5,5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,5]C[5])(OC)(O)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6a]HH)(CC[5]O)	113.2820	0.000	1	113.2820	0.000	1	111.7895	2.629	4	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5,6]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5,6]C[5])(OC)(O)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]H)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[6a]HH)(CC[5]O)	112.3265	0.067	2	112.3265	0.005	2	112.3265	0.005	2	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]C)(COO){1|C<3>,1|C<4>,1|N<3>}	O(CC[6a]HH)(CC[5]O)	113.5290	0.000	1	113.5290	0.000	1	113.1090	0.353	2	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]2)(OC)(O)	C[5](C[5]N[5]HH)(C[5]C[5]H)(COO){1|C<4>,1|H<1>,1|S<4>}	O(CC[6a]HH)(CC[5]O)	112.6890	0.000	1	112.6890	0.000	1	113.1090	0.353	2	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C-3:	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(C[6]C[5a,6]N[6]H)(CC[5]O)	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	O(C[6]C[5a,6]N[6]H)(CC[5]O)	119.0260	0.000	1	119.0260	0.000	1	119.8070	1.220	2	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C-3:	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO)	O(C[6]C[6,6a]N[6]H)(CC[5]O)	C(C[5]C[5]2)(OC[6])(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(COO){4|H<1>}	O(C[6]C[6,6a]N[6]H)(CC[5]O)	120.5880	0.000	1	120.5880	0.000	1	119.8070	1.220	2	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:3:3:	4:3:	C[5]-3:O-2:O-1:	C[5]-4:N[5]-3:C-3:	C-4:C-3:	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO)	O(CC[6a]HH)(CC[5]O)	C(C[5]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(CC[6a]HH)(CC[5]O)	109.5390	0.000	1	109.5390	0.000	1	109.5390	0.000	1	115.9169	20.186	17	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:3:	C[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO)	O(CC[5]H)(CCH)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,3x6]HO)(C[5]N[5,6,6]CH)(CHO){1|S<2>,2|C<3>}	O(CC[5]H)(CCH)	131.6440	0.000	1	131.6440	0.000	1	130.8607	1.801	7	130.8607	1.801	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:3:	C[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	O(CC[5]H)(CCH)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|H<1>,2|C<3>}	O(CC[5]H)(CCH)	131.7880	0.645	2	130.7302	2.018	6	130.8607	1.801	7	130.8607	1.801	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:3:	C[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	O(CC[5]H)(CCH)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|O<2>,2|C<3>}	O(CC[5]H)(CCH)	130.4765	0.674	2	130.7302	2.018	6	130.8607	1.801	7	130.8607	1.801	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:3:	C[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO)	O(CC[5]H)(CCH)	C(C[5]C[5]2)(OC)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)(CHO){1|S<2>,2|C<3>}	O(CC[5]H)(CCH)	129.9260	2.357	2	130.7302	2.018	6	130.8607	1.801	7	130.8607	1.801	7	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:4:	C[5]-3:O-2:O-1:	C[3,5,6]-4:P[5]-4:C-3:	C-3:C-4:	C(C[5]C[3,5,6]P[5])(OC)(O)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[3,5,6]P[5])(OC)(O)	C[5](C[3,5,6]C[3,5]C[3,6]C[6])(P[5]C[5]CC)(COO){2|C<4>,2|O<2>,3|H<1>}	O(CC[5]O)(CH3)	112.1820	0.000	1	112.1820	0.000	1	112.1820	0.000	1	110.8863	1.622	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:4:	C[5]-3:O-2:O-1:	P[4,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]P[4,5]C[5])(OC)(O)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO)	O(CC[5]O)(CH3)	C(C[5]P[4,5]C[5])(OC)(O)	C[5](P[4,5]N[4]2N[5])(C[5]C[5]HO)(COO){1|O<1>,1|P<3>,3|C<4>}	O(CC[5]O)(CH3)	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	110.8863	1.622	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(COO){1|N<3>,1|P<3>,4|C<3>}	O(CC[5]O)(CH3)	109.5980	0.000	1	109.5980	0.000	1	109.8035	0.084	2	110.8863	1.622	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	4:4:3:	3:4:	C[5]-3:O-2:O-1:	P[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OC)(O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]C[6]C)(COO){1|H<1>,3|C<4>,5|C<3>}	O(CC[5]O)(CH3)	110.0090	0.000	1	110.0090	0.000	1	109.8035	0.084	2	110.8863	1.622	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:4:	C[5]-3:O-2:O-1:	Ge[5]-5:C[5]-3:C-3:	C-3:C-4:	C(C[5]Ge[5]C[5])(OC)(O)	C[5](Ge[5]N[5]Cl3)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]Ge[5]C[5])(OC)(O)	C[5](Ge[5]N[5]Cl3)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)(CH3)	109.9720	0.000	1	109.9720	0.000	1	109.9720	0.000	1	110.8563	0.624	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:4:	C[5]-3:O-2:O-1:	Si[5]-5:C[5]-3:C-3:	C-3:C-4:	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl2C)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl2C)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)(CH3)	111.4015	0.672	2	111.4015	0.452	2	111.1510	0.414	3	110.8563	0.624	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:1:	5:3:3:	3:4:	C[5]-3:O-2:O-1:	Si[5]-5:C[5]-3:C-3:	C-3:C-4:	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl3)(C[5]P[5]C)(COO)	O(CC[5]O)(CH3)	C(C[5]Si[5]C[5])(OC)(O)	C[5](Si[5]N[5]Cl3)(C[5]P[5]C)(COO){3|C<3>}	O(CC[5]O)(CH3)	110.6500	0.000	1	110.6500	0.000	1	111.1510	0.414	3	110.8563	0.624	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:2:3:	3:1:	C[5]-3:O-2:O-2:	C[5]-3:N[5]-2:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OSr)(OH)	C[5](C[5]N[5]C)(N[5]N[5])(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OSr)(OH)	C[5](C[5]N[5]C)(N[5]N[5])(COO)	O(CC[5]O)(H)	117.3300	0.345	2	117.3300	0.119	2	117.3300	0.119	2	117.3300	0.119	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(OC)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]2)(OC)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|H<1>,1|S<4>}	O(CC[5]O)(H)	124.7960	0.000	1	124.7960	0.000	1	124.7960	0.000	1	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OCa)(OH)	C[5](N[5]C[5]Ca)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OCa)(OH)	C[5](N[5]C[5]Ca)(C[5]N[5]C)(COO){2|H<1>}	O(CC[5]O)(H)	118.8530	0.000	1	118.8530	0.000	1	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OCd)(OH)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OCd)(OH)	C[5](N[5]C[5]Cd)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	118.7630	0.000	1	118.7630	0.000	1	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OCo)(OH)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OCo)(OH)	C[5](N[5]C[5]Co)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	118.7210	1.025	2	118.7210	1.051	2	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OFe)(OH)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OFe)(OH)	C[5](N[5]C[5]Fe)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	118.7240	0.000	1	118.7240	0.000	1	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OLi)(OH)	C[5](N[5]N[5]Li)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OLi)(OH)	C[5](N[5]N[5]Li)(C[5]N[5]C)(COO){1|H<1>}	O(CC[5]O)(H)	118.3235	0.127	2	118.3235	0.016	2	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OMn)(OH)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OMn)(OH)	C[5](N[5]C[5]Mn)(C[5]N[5]C)(COO){1|C<4>,1|H<1>}	O(CC[5]O)(H)	118.5650	0.000	1	118.5650	0.000	1	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(ONi)(OH)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(ONi)(OH)	C[5](N[5]C[5]Ni)(C[5]N[5]C)(COO){1|Ni<6>,1|H<1>}	O(CC[5]O)(H)	125.8735	5.246	2	125.8735	27.521	2	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:1:	C[5]-3:O-2:O-2:	N[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]N[5])(OSr)(OH)	C[5](N[5]N[5]Sr)(C[5]C[5]H)(COO)	O(CC[5]O)(H)	C(C[5]C[5]N[5])(OSr)(OH)	C[5](N[5]N[5]Sr)(C[5]C[5]H)(COO){1|C<3>,1|H<1>}	O(CC[5]O)(H)	114.7440	0.000	1	114.7440	0.000	1	119.5895	13.878	11	120.0234	14.876	12	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:4:	C[5]-3:O-2:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(OC)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO)	O(CC[5]O)(CCHH)	C(C[5]C[5]2)(OC)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(COO){1|H<1>,1|S<4>}	O(CC[5]O)(CCHH)	116.4360	0.000	1	116.4360	0.000	1	113.8073	5.182	3	113.8073	5.182	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	3:3:3:	3:4:	C[5]-3:O-2:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(ORu)(OC)	C[5](C[5]C[5]H)(C[5]C[5]O)(COO)	O(CC[5]O)(CC3)	C(C[5]C[5]2)(ORu)(OC)	C[5](C[5]C[5]H)(C[5]C[5]O)(COO){4|H<1>}	O(CC[5]O)(CC3)	112.4930	0.000	2	112.4930	0.000	2	113.8073	5.182	3	113.8073	5.182	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	4:4:3:	3:4:	C[5]-3:O-2:O-2:	P[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO){6|C<3>}	O(CC[5]O)(CH3)	116.8590	0.000	1	116.8590	0.000	1	116.5345	0.211	2	116.5345	0.211	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	4:4:3:	3:4:	C[5]-3:O-2:O-2:	P[5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO)	O(CC[5]O)(CH3)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO){6|C<3>}	O(CC[5]O)(CH3)	116.2100	0.000	1	116.2100	0.000	1	116.5345	0.211	2	116.5345	0.211	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	4:4:3:	4:3:	C[5]-3:O-2:O-2:	P[5]-4:C[5]-4:C-3:	B-4:C-3:	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO)	O(BC[6a]3)(CC[5]O)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]2)(C[5]C[5,6a]CC)(COO){6|C<3>}	O(BC[6a]3)(CC[5]O)	126.6820	0.000	1	126.6820	0.000	1	126.7715	0.016	2	126.7715	0.016	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:2:2:	4:4:3:	4:3:	C[5]-3:O-2:O-2:	P[5]-4:C[5]-4:C-3:	B-4:C-3:	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO)	O(BC[6a]2C[6])(CC[5]O)	C(C[5]C[5]P[5])(OB)(OC)	C[5](P[5]C[5,6a]C[6a]C[6])(C[5]C[5,6a]CC)(COO){6|C<3>}	O(BC[6a]2C[6])(CC[5]O)	126.8610	0.000	1	126.8610	0.000	1	126.7715	0.016	2	126.7715	0.016	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:2:3:	3:4:	C[5]-3:C[6a]-3:O-2:	N[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O)	O(CC[6a]C[5])(CH3)	C(C[5]N[5]S[5])(C[6a]C[6a]2)(OC)	C[5](N[5]C[5]C)(S[5]C[5])(CC[6a]O){2|C<4>}	O(CC[6a]C[5])(CH3)	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	114.1350	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|H<1>,2|C<4>}	O(CC[5]C)(H)	119.2850	0.000	1	119.2850	0.000	1	118.1943	1.626	11	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO){1|C<3>,1|O<2>,2|C<4>}	O(CC[5]C)(H)	119.4420	0.000	1	119.5205	0.012	2	118.1943	1.626	11	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO){2|O<2>}	O(CC[5]C)(H)	119.5990	0.000	1	119.5205	0.012	2	118.1943	1.626	11	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO){1|C<3>}	O(CC[5]C)(H)	117.7264	1.183	8	117.7264	1.399	8	118.1943	1.626	11	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]C[5])(H)	122.7430	0.000	1	122.7430	0.000	1	122.7430	0.000	1	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:N-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(NCH)(OH)	C[5](C[5]C[5]C)2(CNO)	O(CC[5]N)(H)	C(C[5]C[5]2)(NCH)(OH)	C[5](C[5]C[5]C)2(CNO){2|C<3>}	O(CC[5]N)(H)	122.0290	0.000	1	122.0290	0.000	1	120.8050	3.344	3	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[5]-3:N-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(NC[6a]H)(OH)	C[5](C[5]C[5,6a]O)2(CNO)	O(CC[5]N)(H)	C(C[5]C[5]2)(NC[6a]H)(OH)	C[5](C[5]C[5,6a]O)2(CNO){2|C<3>}	O(CC[5]N)(H)	120.1930	2.107	2	120.1930	4.440	2	120.8050	3.344	3	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]O)2(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]O)2(CC[6a]O){2|C<3>}	O(CC[6a]C[5])(H)	118.1760	0.000	1	118.1760	0.000	1	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]C[5])(H)	123.6047	0.588	3	123.3456	0.345	5	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){1|H<1>,1|O<2>}	O(CC[6a]C[5])(H)	122.6520	0.000	1	123.3456	0.345	5	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){2|H<1>}	O(CC[6a]C[5])(H)	123.2620	0.000	1	123.3456	0.345	5	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6a]O){1|C<4>,2|H<1>}	O(CC[6a]C[5])(H)	118.4530	0.781	7	118.4530	0.611	7	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]O){1|C<3>}	O(CC[6a]C[5])(H)	117.6460	0.825	3	117.6460	0.680	3	119.8133	6.568	16	119.4293	5.242	31	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C-3:O-2:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(CCH)(OC)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5,6]C[5])(CCH)(OC)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CCO){2|C<4>,3|H<1>}	O(CC[5]C)(CH3)	112.9270	0.000	1	112.9270	0.000	1	112.9270	0.000	1	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(CCH)(OC)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5,6a]C[5])(CCH)(OC)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCO){1|H<1>,3|C<3>}	O(CC[5]C)(CH3)	112.3880	0.000	1	112.3880	0.000	1	112.3880	0.000	1	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCO){2|C<3>}	O(CC[5]C)(CH3)	110.5055	0.291	2	110.5055	0.084	2	114.3550	44.498	3	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]O)2(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]O)2(CCO){2|O<2>}	O(CC[5]C)(CH3)	122.0540	0.000	1	122.0540	0.000	1	114.3550	44.498	3	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]O)	O(CC[6a]C[5])(CH3)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]O){1|H<1>,2|C<3>}	O(CC[6a]C[5])(CH3)	115.7790	0.000	1	115.7790	0.000	1	115.7790	0.000	1	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[5]-3:N-3:O-2:	N[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]N[5])(NCuH)(OC)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO)	O(CC[5]N)(CCHH)	C(C[5]C[5]N[5])(NCuH)(OC)	C[5](N[5]C[5]Cu)(C[5]N[5]C)(CNO){1|C<4>,1|H<1>}	O(CC[5]N)(CCHH)	112.9850	0.000	1	112.9850	0.000	1	112.9850	0.000	1	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:B-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(OB)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])(BFFO)	C(C[6a]C[6a]2)(C[5]C[5]2)(OB)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){1|C<4>,1|H<1>}	O(CC[6a]C[5])(BFFO)	122.0790	0.052	2	122.0790	0.003	2	122.0790	0.003	2	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:4:	C[6a]-3:C[5]-3:O-2:	N[5]-3:N[5]-3:C-3:	C-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O)	O(CC[6a]C[5])(CH3)	C(C[6a]C[6a]2)(C[5]N[5]2)(OC)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[6a]O){5|C<3>}	O(CC[6a]C[5])(CH3)	115.3670	0.000	1	115.3670	0.000	1	115.3670	0.000	1	115.6669	22.438	10	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:3:3:	3:6:	C[6a]-3:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:Nb-6:	C(C[6a]C[6a]2)(C[5]C[5]2)(ONb)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O)	O(CC[6a]C[5])(NbCl4O)	C(C[6a]C[6a]2)(C[5]C[5]2)(ONb)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]O){2|H<1>}	O(CC[6a]C[5])(NbCl4O)	122.2840	0.882	2	122.2840	0.779	2	122.2840	0.779	2	122.2840	0.779	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:4:3:	3:4:	C[5]-3:C-3:O-2:	N[5,5]-3:C[5]-4:C-3:	C-3:Si-4:	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO)	O(CC[5]C)(SiC3)	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	O(CC[5]C)(SiC3)	118.3470	0.617	2	118.3470	0.380	2	118.3470	0.380	2	117.1913	4.197	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	3:4:3:	3:4:	C[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-3:	C-3:S-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O)	O(CC[6a]C[5])(SCOO)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(OS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]O){1|H<1>,1|S<4>,2|C<3>}	O(CC[6a]C[5])(SCOO)	114.8800	0.000	1	114.8800	0.000	1	114.8800	0.000	1	117.1913	4.197	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:3:3:	3:1:	C[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO){3|C<3>,3|H<1>}	O(CC[5]C)(H)	119.3150	0.000	2	119.3150	0.000	2	119.3150	0.000	2	119.5400	0.152	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:3:3:	3:1:	C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O)	O(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]O){2|C<3>}	O(CC[6a]C[5])(H)	119.9900	0.000	1	119.9900	0.000	1	119.9900	0.000	1	119.5400	0.152	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:3:3:	3:3:	C[5]-3:C[6]-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:C-3:	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O)	O(CC[5]C[6])(CC[6a]O)	C(C[5]C[5]2)(C[6]C[6]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6]O){4|H<1>}	O(CC[5]C[6])(CC[6a]O)	121.4320	0.000	1	121.4320	0.000	1	121.4320	0.000	1	121.4320	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:3:3:	3:4:	C[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	O(CC[5]C)(CCHH)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	O(CC[5]C)(CCHH)	110.1100	0.000	1	110.1100	0.000	1	110.1100	0.000	1	110.1100	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:4:3:	3:1:	C[5]-3:C-3:O-2:	C[5,6,6]-4:C[5]-4:C-3:	C-3:H-1:	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO)	O(CC[5]C)(H)	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO){1|O<2>,4|C<4>,4|H<1>}	O(CC[5]C)(H)	117.8140	0.000	1	117.8140	0.000	1	117.8140	0.000	1	117.8140	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:4:3:	3:3:	C[5]-3:C[6a]-3:O-2:	C[5]-4:S[5]-4:C-3:	C[5a]-3:C-3:	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O)	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	C(C[5]C[5]S[5])(C[6a]C[6a]2)(OC[5a])	C[5](C[5]C[6a]C[5]H)(S[5]C[5]OO)(CC[6a]O){3|C<3>,3|H<1>}	O(C[5a]N[5a]S[5a])(CC[6a]C[5])	116.2390	0.000	1	116.2390	0.000	1	116.2390	0.000	1	123.8723	43.765	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:4:3:	3:3:	C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	O(CC[6a]C[5])(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]C[5])(CCC)	127.9420	0.000	1	127.9420	0.000	1	127.6890	0.128	2	123.8723	43.765	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:3:2:	4:4:3:	3:3:	C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5]-4:C-3:	C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O)	O(CC[6a]C[5])(CCC)	C(C[6a]C[6a]2)(C[5]C[5]2)(OC)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	O(CC[6a]C[5])(CCC)	127.4360	0.000	1	127.4360	0.000	1	127.6890	0.128	2	123.8723	43.765	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5,6]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(OH)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5,6]C[5])(CH3)(OH)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]O)(CCO){1|O<1>,2|C<4>}	O(CC[5]C)(H)	121.9260	0.072	2	121.9260	0.005	2	121.9260	0.005	2	121.8287	2.655	6	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCCH)(OH)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCCH)(OH)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCO){2|C<3>}	O(CC[5]C)(H)	118.9250	0.000	1	118.9250	0.000	1	121.7800	4.414	4	121.8287	2.655	6	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[5]C)2(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[5]C)2(CCO){1|C<3>,1|H<1>}	O(CC[5]C)(H)	122.7860	0.000	1	122.7860	0.000	1	121.7800	4.414	4	121.8287	2.655	6	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|C<3>,2|H<1>}	O(CC[5]C)(H)	121.6160	0.000	1	121.6160	0.000	1	121.7800	4.414	4	121.8287	2.655	6	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5]C)(H)	123.7930	0.000	1	123.7930	0.000	1	121.7800	4.414	4	121.8287	2.655	6	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:3:	C[5]-3:C-4:O-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-3:	C(C[5]C[5,6a]2)(CC3)(OC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)	O(CC[5]C)(CCO)	C(C[5]C[5,6a]2)(CC3)(OC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	O(CC[5]C)(CCO)	116.4660	0.000	1	116.4660	0.000	1	116.9170	0.407	2	116.9170	0.407	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	3:3:3:	3:3:	C[5]-3:C-4:O-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-3:	C(C[5]C[5,6a]2)(CH3)(OC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO)	O(CC[5]C)(CCO)	C(C[5]C[5,6a]2)(CH3)(OC)	C[5](C[5,6a]C[5,6a]C[6a])2(CCO){2|H<1>,4|C<3>}	O(CC[5]C)(CCO)	117.3680	0.000	1	117.3680	0.000	1	116.9170	0.407	2	116.9170	0.407	2	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[3x5,6]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[3x5,6]C[5])(CCHH)(OH)	C[5](C[3x5,6]C[5,5,6]C[5,5]O[5,6])(C[5]O[5]O)(CCO){3|C<3>,3|C<4>}	O(CC[5]C)(H)	120.6475	0.057	2	120.6475	0.003	2	120.6475	0.003	2	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5,5,6,6]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5,5,6,6]C[5])(CCCH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	O(CC[5]C)(H)	121.2960	0.399	2	121.2960	0.159	2	121.1543	0.140	3	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5,5,6,6]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5,5,6,6]C[5])(CCHH)(OH)	C[5](C[5,5,6,6]C[5,5,3x6]O[6,6]C[5])(C[5]O[5]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	O(CC[5]C)(H)	120.8710	0.000	1	120.8710	0.000	1	121.1543	0.140	3	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5,6]C[5])(CC[6]HH)(OH)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]C)(H)	121.0135	0.165	2	121.0135	0.027	2	121.0135	0.027	2	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCCH)(OH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCCH)(OH)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]O)(CCO){1|C<3>,3|C<4>}	O(CC[5]C)(H)	120.2500	0.000	1	120.2500	0.000	1	121.1778	1.174	4	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CCHH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CCHH)(OH)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCO){1|C<4>,3|H<1>}	O(CC[5]C)(H)	120.4510	0.000	1	120.4510	0.000	1	121.1778	1.174	4	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CCO){1|S<4>,2|C<3>,2|H<1>}	O(CC[5]C)(H)	121.3870	0.000	1	121.3870	0.000	1	121.1778	1.174	4	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:1:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO)	O(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]S[5]S)(CCO){1|C<4>,3|C<3>}	O(CC[5]C)(H)	122.6230	0.000	1	122.6230	0.000	1	121.1778	1.174	4	121.0451	0.426	11	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:4:	C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5]C[6]2)(C[5]N[5]O)(CCO){1|C<4>,2|C<3>,4|H<1>}	O(CC[5]C)(CH3)	115.3790	0.000	1	115.3790	0.000	1	115.3790	0.000	1	120.1412	14.115	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:4:	C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-3:C-3:	C-3:Si-4:	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO)	O(CC[5]C)(SiC3)	C(C[5]C[5,6]C[5])(CC[6]HH)(OSi)	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]O)(CCO){2|C<3>,4|H<1>}	O(CC[5]C)(SiC3)	123.0880	1.010	2	123.0880	1.020	2	123.0880	1.020	2	120.1412	14.115	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:3:3:	3:4:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C-3:P-4:	C(C[5]C[5]2)(CH3)(OP)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	O(CC[5]C)(PCOO)	C(C[5]C[5]2)(CH3)(OP)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){2|H<1>}	O(CC[5]C)(PCOO)	119.0100	0.000	1	119.0100	0.000	1	119.0100	0.000	1	120.1412	14.115	4	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:4:3:	3:3:	C[5]-3:C-4:O-2:	C[5,6]-4:C[5]-4:C-3:	C-3:C-3:	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO)	O(CC[5]C)(CCO)	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CC[5]C)(CCO)	117.7570	0.000	1	117.7570	0.000	1	117.7570	0.000	1	117.7570	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	4:4:3:	3:4:	C[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-3:	C-3:S-4:	C(C[5]C[5]2)(CH3)(OS)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO)	O(CC[5]C)(SCOO)	C(C[5]C[5]2)(CH3)(OS)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCO){1|H<1>,3|C<3>}	O(CC[5]C)(SCOO)	116.8590	0.000	1	116.8590	0.000	1	116.8590	0.000	1	116.8590	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	3:4:2:	5:3:3:	3:4:	C[5]-3:C-4:O-2:	C[5,6]-5:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5]C[6]2Ru)(C[5]N[5]O)(CCO)	O(CC[5]C)(CH3)	C(C[5]C[5,6]C[5])(CH3)(OC)	C[5](C[5,6]C[5]C[6]2Ru)(C[5]N[5]O)(CCO){3|C<4>,4|H<1>}	O(CC[5]C)(CH3)	116.5070	0.000	1	116.5070	0.000	1	116.5070	0.000	1	116.5070	0.000	1	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	4:3:2:	3:3:3:	3:1:	C[6]-4:C[5]-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:H-1:	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)	O(CC[5]C[6])(H)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O){1|C<4>,2|H<1>}	O(CC[5]C[6])(H)	120.0573	0.400	3	120.0573	0.160	3	120.0573	0.160	3	120.0573	0.160	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	4:3:2:	4:3:3:	3:1:	C-4:C[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO)	O(CC[5]C)(H)	C(CC[3x6]HH)(C[5]C[5]2)(OH)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCO){2|C<3>}	O(CC[5]C)(H)	118.1760	0.000	1	118.1760	0.000	1	118.1760	0.000	1	120.0837	2.927	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	4:3:2:	4:3:3:	3:1:	C[6]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O)	O(CC[5]C[6])(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[5]C[6])(H)	120.5930	0.000	1	120.5930	0.000	1	120.5930	0.000	1	120.0837	2.927	3	113.4341	14.905	792	113.3907	14.648	820
930	818	893	0:SP2_SP2_SP2	C	C[5]	O	4:3:2:	4:3:3:	3:1:	C[6]-4:C[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	O(CC[5]C[6])(H)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){1|C<4>,1|H<1>}	O(CC[5]C[6])(H)	121.4820	0.000	1	121.4820	0.000	1	121.4820	0.000	1	120.0837	2.927	3	113.4341	14.905	792	113.3907	14.648	820
930	818	899	0:SP2_SP-NON_SP2	C	C[5]	C	3:1:1:	3:3:3:	3:	C[5]-3:C-1:O-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(C)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	C(CC[5]O)	C(C[5]C[5]2)(C)(O)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|C<2>}	C(CC[5]O)	124.8855	0.911	2	124.8855	0.831	2	124.8855	0.831	2	124.8855	0.831	2	124.8855	0.831	2	124.8855	0.831	2
930	818	901	0:SP2_SP1_SP2	C	C[5]	N	3:1:1:	2:2:3:	3:	C[5]-3:N-1:O-1:	C[5]-2:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(N)(O)	C[5](C[5]S[5])(S[5]C[5])(CNO)	N(CC[5]O)	C(C[5]C[5]S[5])(N)(O)	C[5](C[5]S[5])(S[5]C[5])(CNO){1|C<3>}	N(CC[5]O)	117.0875	3.682	2	117.0875	13.556	2	117.0875	13.556	2	117.0875	13.556	2	117.0875	13.556	2	117.0875	13.556	2
930	818	909	0:SP2_SP2_SP2	C	C[5,6]	S	3:2:1:	4:3:3:	3:2:	C[5,6]-3:S-2:H-1:	C[5,6]-4:C[5,6]-3:C-3:	C-3:C-2:	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CHS)	S(CC[5,6]H)(CN)	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[6]O[5]H)(C[5,6]C[5]C[6])(CHS){1|C<3>,5|H<1>}	S(CC[5,6]H)(CN)	121.5020	0.000	1	121.5020	0.000	1	121.5020	0.000	1	121.5020	0.000	1	120.6485	1.457	2	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5,6]	S	3:2:1:	4:4:3:	3:2:	C[5,6]-3:S-2:H-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:C-2:	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS)	S(CC[5,6]H)(CN)	C(C[5,6]C[5,6]2)(SC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CHS){1|C<3>,5|H<1>}	S(CC[5,6]H)(CN)	119.7950	0.000	1	119.7950	0.000	1	119.7950	0.000	1	119.7950	0.000	1	120.6485	1.457	2	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:2:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-3:S-2:	C(C[5]C[5]2)(SS)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)(SC)	C(C[5]C[5]2)(SS)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)(SC)	110.5170	1.103	2	110.5170	1.217	2	110.5170	1.217	2	110.5170	1.217	2	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:1:	4:3:3:	3:4:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)(CH3)	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)(CH3)	112.2910	0.174	2	112.2910	0.030	2	112.2910	0.030	2	112.2910	0.030	2	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:1:	4:3:3:	4:3:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	C-4:C-3:	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[6a]HH)(CC[5]S)	C(C[5]C[5]2)(SC)(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[6a]HH)(CC[5]S)	111.9440	0.980	2	111.9440	0.960	2	111.9440	0.960	2	114.0175	8.627	4	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:1:	4:3:3:	4:3:	C[5]-3:S-2:S-1:	C[5]-4:C[5]-3:C-3:	Ga[4]-4:C-3:	C(C[5]C[5]2)(SGa[4])(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(Ga[4]S[4]2S)(CC[5]S)	C(C[5]C[5]2)(SGa[4])(S)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(Ga[4]S[4]2S)(CC[5]S)	116.0910	2.779	2	116.0910	7.722	2	116.0910	7.722	2	114.0175	8.627	4	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	2:2:3:	4:3:	C[5]-3:S-2:S-2:	S[5]-2:S[5]-2:C-3:	C[5]-4:C-3:	C(C[5]S[5]2)(SC[5])2	C[5](S[5]C[5])2(CSS)	S(C[5]C[5]2Fe)(CC[5]S)	C(C[5]S[5]2)(SC[5])2	C[5](S[5]C[5])2(CSS){2|S<2>}	S(C[5]C[5]2Fe)(CC[5]S)	119.9215	1.180	8	119.9215	1.392	8	119.9215	1.392	8	119.9215	1.392	8	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	3:2:3:	3:4:	C[5]-3:S-2:S-2:	N[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(SFe)(SC)	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(CSS)	S(CC[5]S)(CH3)	C(C[5]N[5]S[5])(SFe)(SC)	C[5](N[5]C[5,6a]Fe)(S[5]C[5,6a])(CSS){2|C<3>}	S(CC[5]S)(CH3)	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	120.2160	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	3:3:3:	3:4:	C[5]-3:S-2:S-2:	C[5]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SC)2	C[5](C[5]C[5]O)(C[5]O[5]C)(CSS)	S(CC[5]S)(CCHH)	C(C[5]C[5]2)(SC)2	C[5](C[5]C[5]O)(C[5]O[5]C)(CSS){1|O<1>}	S(CC[5]S)(CCHH)	121.3760	4.301	2	121.3760	18.495	2	121.3760	18.495	2	121.3760	18.495	2	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:2:3:	3:3:	C[5]-3:S-2:N-2:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C-3:	C(C[5]C[5]N[5])(SC[6a])(NC)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CNS)	S(C[6a]C[6a]2)(CC[5]N)	C(C[5]C[5]N[5])(SC[6a])(NC)	C[5](C[5]C[6a]O[5]H)(N[5]C[5])(CNS){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]N)	117.5780	0.000	1	117.5780	0.000	1	117.5780	0.000	1	117.5780	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:3:3:	3:4:	C[5]-3:S-2:S-2:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SC)2	C[5](C[5]C[6a]N[5]O)(C[5]C[5]H)(CSS)	S(CC[5]S)(CCHH)	C(C[5]C[5]2)(SC)2	C[5](C[5]C[6a]N[5]O)(C[5]C[5]H)(CSS){4|C<3>}	S(CC[5]S)(CCHH)	120.3220	2.141	2	120.3220	4.584	2	116.2886	8.666	7	116.2886	8.666	7	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:3:3:	3:4:	C[5]-3:S-2:S-2:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SCo)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)(CH3)	C(C[5]C[5]2)(SCo)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)(CH3)	113.5670	0.000	1	113.5670	0.000	1	116.2886	8.666	7	116.2886	8.666	7	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:3:3:	3:4:	C[5]-3:S-2:S-2:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SNi)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)(CH3)	C(C[5]C[5]2)(SNi)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)(CH3)	114.9533	0.402	3	114.9533	0.161	3	116.2886	8.666	7	116.2886	8.666	7	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:3:3:	3:4:	C[5]-3:S-2:S-2:	C[5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5]2)(SPd)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(CC[5]S)(CH3)	C(C[5]C[5]2)(SPd)(SC)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(CC[5]S)(CH3)	114.9490	0.000	1	114.9490	0.000	1	116.2886	8.666	7	116.2886	8.666	7	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:2:	4:3:3:	4:3:	C[5]-3:S-2:S-2:	C[5]-4:C[5]-3:C-3:	Ga[4]-4:C-3:	C(C[5]C[5]2)(SGa[4])(SCu)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS)	S(Ga[4]S[4]2S)(CC[5]S)	C(C[5]C[5]2)(SGa[4])(SCu)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CSS){4|H<1>}	S(Ga[4]S[4]2S)(CC[5]S)	115.8820	0.000	1	115.8820	0.000	1	115.8820	0.000	1	115.8820	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:4:	3:3:3:	3:3:	C[5]-3:S-2:C-4:	C[5,6a]-3:C[5,6a]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])2(CCS)	S(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5,6a]2)(SC[6a])(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])2(CCS){2|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CC[5]C)	122.6390	0.000	1	122.6390	0.000	1	122.6390	0.000	1	122.6390	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:2:4:	4:3:3:	3:3:	C[5]-3:S-2:C-4:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]C[5]2)(SC[6a])(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS)	S(C[6a]C[6a]2)(CC[5]C)	C(C[5]C[5]2)(SC[6a])(CCHH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCS){2|H<1>}	S(C[6a]C[6a]2)(CC[5]C)	119.4250	0.000	1	119.4250	0.000	1	119.4250	0.000	1	119.4250	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	2:2:3:	3:2:	C[5]-3:C-3:S-2:	S[5]-2:S[5]-2:C-3:	C-3:C-2:	C(C[5]S[5]2)(CC[6a]O)(SC)	C[5](S[5]C[5])2(CCS)	S(CC[5]C)(CN)	C(C[5]S[5]2)(CC[6a]O)(SC)	C[5](S[5]C[5])2(CCS){4|H<1>}	S(CC[5]C)(CN)	117.9740	0.000	1	117.9740	0.000	1	117.9740	0.000	1	117.9740	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	2:2:3:	3:3:	C[5]-3:C-3:S-2:	S[5]-2:S[5]-2:C-3:	C[5a]-3:C-3:	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C[5](S[5]C[5])2(CCS)	S(C[5a]C[5a]2)(CC[5]C)	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C[5](S[5]C[5])2(CCS){2|S<2>}	S(C[5a]C[5a]2)(CC[5]C)	113.8660	1.073	2	113.8660	1.152	2	113.8660	1.152	2	113.8660	1.152	2	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5]-3:S-2:	C[5]-3:N[5]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]S)	S(C[6a]C[6a]2)(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]S){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CC[5a]C[5])	116.9386	2.315	8	116.9386	5.359	8	116.8273	5.847	12	116.8273	5.847	12	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:2:3:	3:3:	C[5a]-3:C[5]-3:S-2:	C[5]-3:N[5]-2:C-3:	C[6a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]S)	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(SC[6a])	C[5](C[5]C[5]C)(N[5]C[5])(CC[5a]S){1|C<3>,1|C<4>}	S(C[6a]C[6a]N[6a])(CC[5a]C[5])	116.6047	2.972	4	116.6047	8.834	4	116.8273	5.847	12	116.8273	5.847	12	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:2:3:	3:4:	C[5]-3:C[6]-3:S-2:	N[5]-3:S[5]-2:C-3:	C-3:C-4:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S)	S(CC[5]C[6])(CH3)	C(C[5]N[5]S[5])(C[6]C[6]N[6])(SC)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]S){2|C<3>}	S(CC[5]C[6])(CH3)	117.6320	0.000	1	117.6320	0.000	1	117.6320	0.000	1	117.6320	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:3:3:	3:3:	C[5]-3:C-3:S-2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C[5](N[5]C[5]H)2(CCS)	S(C[6a]C[6a]2)(CC[5]C)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C[5](N[5]C[5]H)2(CCS){4|H<1>}	S(C[6a]C[6a]2)(CC[5]C)	117.3370	0.000	1	117.3370	0.000	1	117.3370	0.000	1	120.4808	3.213	5	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:3:3:	3:3:	C[5]-3:C[6a]-3:S-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]S)	S(CC[6a]C[5])(CC[6a]C)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]S){1|H<1>,5|C<3>}	S(CC[6a]C[5])(CC[6a]C)	121.7570	0.000	1	121.7570	0.000	1	121.7570	0.000	1	120.4808	3.213	5	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:3:3:	3:3:	C[5]-3:S-3:S-2:	N[5]-3:N[5]-3:C-3:	C-3:S-3:	C(C[5]N[5]2)(SFe2)(SS)	C[5](N[5]C[6a]C[5])2(CSS)	S(CC[5]S)(SFe2)	C(C[5]N[5]2)(SFe2)(SS)	C[5](N[5]C[6a]C[5])2(CSS){2|H<1>,4|C<3>}	S(CC[5]S)(SFe2)	121.1033	0.297	3	121.1033	0.088	3	121.1033	0.088	3	120.4808	3.213	5	117.3394	11.705	52	117.4619	11.688	54
930	818	909	0:SP2_SP2_SP2	C	C[5]	S	3:3:2:	3:3:3:	3:4:	C[5]-3:C[6a]-3:S-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]S)	S(CC[6a]C[5])(CC[6a]HH)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(SC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]S){1|C<4>,1|H<1>,2|C<3>}	S(CC[6a]C[5])(CC[6a]HH)	120.4070	0.000	1	120.4070	0.000	1	120.4070	0.000	1	120.4070	0.000	1	117.3394	11.705	52	117.4619	11.688	54
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:2:1:	3:3:3:	3:4:	C[5]-3:Se-2:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(SeC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSeH)	Se(CC[5]H)(CH3)	C(C[5]C[5,6a]C[5])(SeC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CSeH){1|H<1>,3|C<3>}	Se(CC[5]H)(CH3)	126.1690	0.000	1	126.1690	0.000	1	126.1690	0.000	1	120.0105	75.854	2	118.8880	14.919	8	118.8880	14.919	8
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:2:1:	3:3:3:	3:4:	C[5]-3:Se-2:O-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:	C(C[5]C[5,6a]C[5])(SeC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CSeO)	Se(CC[5]O)(CFFH)	C(C[5]C[5,6a]C[5])(SeC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CSeO){1|H<1>,1|S<4>,2|C<3>}	Se(CC[5]O)(CFFH)	113.8520	0.000	1	113.8520	0.000	1	113.8520	0.000	1	120.0105	75.854	2	118.8880	14.919	8	118.8880	14.919	8
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:2:1:	4:2:3:	3:3:	C[5]-3:Se-2:H-1:	C[5]-4:O[5]-2:C-3:	C[6a]-3:C-3:	C(C[5]C[5]O[5])(SeC[6a])(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH)	Se(C[6a]C[6a]2)(CC[5]H)	C(C[5]C[5]O[5])(SeC[6a])(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CSeH){1|C<4>,1|O<1>}	Se(C[6a]C[6a]2)(CC[5]H)	121.2990	0.711	2	121.2990	0.506	2	121.2990	0.506	2	121.2990	0.506	2	118.8880	14.919	8	118.8880	14.919	8
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:3:2:	3:2:3:	3:4:	C[5]-3:C[6a]-3:Se-2:	C[5]-3:O[5]-2:C-3:	C-3:C-4:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(SeC)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]Se)	Se(CC[6a]C[5])(CC[6a]HH)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(SeC)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]Se){2|C<3>}	Se(CC[6a]C[5])(CC[6a]HH)	116.9780	0.000	1	116.9780	0.000	1	116.9780	0.000	1	116.9780	0.000	1	118.8880	14.919	8	118.8880	14.919	8
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:3:2:	3:3:3:	3:3:	C[5]-3:C[6a]-3:Se-2:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]Se)	Se(C[6a]C[6a]2)(CC[6a]C[5])	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]O)(CC[6a]Se){1|Se<2>,1|H<1>,2|C<3>}	Se(C[6a]C[6a]2)(CC[6a]C[5])	117.3800	1.072	2	117.3800	1.149	2	117.1690	0.708	3	117.1690	0.708	3	118.8880	14.919	8	118.8880	14.919	8
930	818	921	0:SP2_SP2_SP3	C	C[5]	Se	3:3:2:	3:3:3:	3:3:	C[5]-3:C[6a]-3:Se-2:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C-3:	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(CC[6a]Se)	Se(C[6a]C[6a]2)(CC[6a]C[5])	C(C[5]N[5,6]C[5])(C[6a]C[6a]2)(SeC[6a])	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]O)(CC[6a]Se){1|Se<2>,3|C<3>}	Se(C[6a]C[6a]2)(CC[6a]C[5])	116.7470	0.000	1	116.7470	0.000	1	117.1690	0.708	3	117.1690	0.708	3	118.8880	14.919	8	118.8880	14.919	8
930	818	924	0:SP2_SP-NON_SP2	C	C[5,5]	Br	3:1:1:	4:4:3:	3:	C[5,5]-3:Br-1:Br-1:	C[4,5,5,6]-4:C[3x5,3x6]-4:C-3:	C-3:	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2)	Br(CC[5,5]Br)	C(C[5,5]C[3x5,3x6]C[4,5,5,6])(Br)2	C[5,5](C[4,5,5,6]C[4,4,5,6,6]C[4,5,5,3x6]H)(C[3x5,3x6]C[4,5,5,3x6]C[3x5,3x6]H)(CBr2){1|C<3>,2|C<4>,4|H<1>}	Br(CC[5,5]Br)	123.5130	0.000	1	123.5130	0.000	1	123.5130	0.000	1	123.5130	0.000	1	123.5130	0.000	1	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5,6]	Br	3:1:1:	4:4:3:	3:	C[5,6]-3:Br-1:Br-1:	C[5,5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(Br)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2)	Br(CC[5,6]Br)	C(C[5,6]C[5,5,6]C[5,6])(Br)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CC)(CBr2){2|Br<1>,1|C<4>,1|O<2>,2|H<1>}	Br(CC[5,6]Br)	122.9285	2.104	2	122.9285	4.425	2	122.9285	4.425	2	122.9690	1.477	4	122.9690	1.477	4	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5,6]	Br	3:1:1:	4:4:3:	3:	C[5,6]-3:Br-1:H-1:	C[5,6]-4:C[5,6]-4:C-3:	C-3:	C(C[5,6]C[5,6]2)(Br)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH)	Br(CC[5,6]H)	C(C[5,6]C[5,6]2)(Br)(H)	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CBrH){4|C<3>,4|H<1>}	Br(CC[5,6]H)	123.0095	0.002	2	123.0095	0.000	2	123.0095	0.000	2	122.9690	1.477	4	122.9690	1.477	4	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:1:1:	4:2:3:	3:	C[5]-3:Br-1:H-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrH)	Br(CC[5]H)	C(C[5]C[5]O[5])(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrH){1|C<3>,1|C<4>,1|O<1>}	Br(CC[5]H)	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	118.6390	0.000	1	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:1:1:	4:3:3:	3:	C[5]-3:Br-1:H-1:	C[5]-4:N[5]-3:C-3:	C-3:	C(C[5]C[5]N[5])(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH)	Br(CC[5]H)	C(C[5]C[5]N[5])(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrH){1|O<1>}	Br(CC[5]H)	118.2360	0.000	1	118.2360	0.000	1	118.2360	0.000	1	118.2360	0.000	1	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:2:1:	3:2:3:	3:	C[5]-3:C-2:Br-1:	C[5]-3:S[5]-2:C-3:	C-3:	C(C[5]C[5]S[5])(CN)(Br)	C[5](C[5]N[5]Cl)(S[5]S[5])(CBrC)	Br(CC[5]C)	C(C[5]C[5]S[5])(CN)(Br)	C[5](C[5]N[5]Cl)(S[5]S[5])(CBrC)	Br(CC[5]C)	118.3900	0.000	1	118.3900	0.000	1	118.3900	0.000	1	118.3900	0.000	1	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	3:2:3:	3:	C[5]-3:C[6]-3:Br-1:	N[5]-3:S[5]-2:C-3:	C-3:	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br)	Br(CC[5]C[6])	C(C[5]N[5]S[5])(C[6]C[6]N[6])(Br)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CC[6]Br){2|C<3>}	Br(CC[5]C[6])	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	113.5370	0.000	1	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	3:3:2:	3:	C[5]-3:C[6a]-3:Br-1:	N[5]-3:C-3:O[5]-2:	C-3:	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5])	Br(CC[6a]C[5])	C(C[5]N[5]O[5])(C[6a]C[6a]2)(Br)	C[5](N[5]C[5]S)(CC[6a]Br)(O[5]C[5]){1|C<4>,3|H<1>}	Br(CC[6a]C[5])	119.8735	0.159	2	119.8735	0.025	2	119.8735	0.025	2	119.8735	0.025	2	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	3:3:3:	3:	C[5]-3:C-3:Br-1:	C[5]-3:C[5]-3:C-3:	C-3:	C(C[5]C[5]2)(CCH)(Br)	C[5](C[5]C[5]C)(C[5]C[5]H)(CBrC)	Br(CC[5]C)	C(C[5]C[5]2)(CCH)(Br)	C[5](C[5]C[5]C)(C[5]C[5]H)(CBrC){2|H<1>}	Br(CC[5]C)	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	118.1262	2.785	5	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	3:3:3:	3:	C[5]-3:C[6a]-3:Br-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Br)	Br(CC[6a]C[5])	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]Br){1|H<1>,1|O<1>,2|C<3>}	Br(CC[6a]C[5])	118.8045	0.803	4	118.8045	0.645	4	118.8045	0.645	4	118.1262	2.785	5	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	4:2:3:	3:	C[5]-3:C-3:Br-1:	C[5]-4:O[5]-2:C-3:	C-3:	C(C[5]C[5]O[5])(COO)(Br)	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC)	Br(CC[5]C)	C(C[5]C[5]O[5])(COO)(Br)	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC){1|C<4>,3|H<1>}	Br(CC[5]C)	118.1485	0.613	2	118.1485	0.376	2	118.1485	0.376	2	118.1485	0.376	2	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	4:3:2:	3:	C[5a]-3:C[5]-3:Br-1:	C[5]-4:C-3:N[5]-2:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]CC)(CC[5a]Br)(N[5]C[5])	Br(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]CC)(CC[5a]Br)(N[5]C[5]){1|C<3>,2|H<1>}	Br(CC[5a]C[5])	119.3170	0.000	1	119.3170	0.000	1	116.6777	5.468	3	116.6777	5.468	3	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	4:3:2:	3:	C[5a]-3:C[5]-3:Br-1:	C[5]-4:C-3:N[5]-2:	C-3:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]HH)(CC[5a]Br)(N[5]C[5])	Br(CC[5a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(Br)	C[5](C[5]C[5]HH)(CC[5a]Br)(N[5]C[5]){1|C<3>,2|C<4>}	Br(CC[5a]C[5])	115.3580	0.697	2	115.3580	0.486	2	116.6777	5.468	3	116.6777	5.468	3	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	4:4:3:	3:	C[5]-3:C[6a]-3:Br-1:	C[5,6]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br)	Br(CC[6a]C[5])	C(C[5]C[5,6]C[5])(C[6a]C[6a]2)(Br)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]Br){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	Br(CC[6a]C[5])	118.3610	0.297	2	118.3610	0.088	2	118.3610	0.088	2	118.2783	0.065	3	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	3:3:1:	4:4:3:	3:	C[6a]-3:C[5]-3:Br-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br)	Br(CC[6a]C[5])	C(C[6a]C[6a]2)(C[5]C[5]2)(Br)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]Br){1|S<4>,2|H<1>}	Br(CC[6a]C[5])	118.1130	0.000	1	118.1130	0.000	1	118.1130	0.000	1	118.2783	0.065	3	118.0118	3.123	20	119.0250	6.944	25
930	818	924	0:SP2_SP-NON_SP2	C	C[5]	Br	4:3:1:	4:4:3:	3:	C[5]-4:C[5]-3:Br-1:	C[5]-4:C[5]-4:C-3:	C-3:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br)	Br(CC[5]2)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(Br)	C[5](C[5]C[5]C[6]H)(C[5]C[5]HH)(CC[5]Br){1|C<4>,2|C<3>,4|H<1>}	Br(CC[5]2)	119.8900	0.000	1	119.8900	0.000	1	119.8900	0.000	1	119.8900	0.000	1	118.0118	3.123	20	119.0250	6.944	25
930	818	930	0:SP2_SP2_SP2	C	C[5,6]	C	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(CCH)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]H)(CCH)	C(CC[5,6]H)(COO)(H)	C(C[5,6]C[5,5,6]C[5,6])(CCH)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6]C[5,5,6,6]H)(CCH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[5,6]H)(COO)(H)	126.8540	0.000	1	126.8540	0.000	1	126.8540	0.000	1	126.3885	5.841	6	126.3885	5.841	6	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5,6]	C	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6])(CC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a])(CCH)	C(C[6a]C[6a]2)(CC[5,6]H)(H)	C(C[5,6]C[5,5,6]C[5,6])(CC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5,5]C[6a])(C[5,6]C[5,5,6]C[6a])(CCH){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5,6]H)(H)	125.8370	0.000	1	125.8370	0.000	1	125.8370	0.000	1	126.3885	5.841	6	126.3885	5.841	6	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5,6]	C	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:C-3:H-1:	P[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:C-3:H-1:	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]Pd)(C[5,6]C[5,5,6]C[6a])(CCH)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]Pd)(C[5,6]C[5,5,6]C[6a])(CCH){1|C<4>,2|H<1>,4|C<3>}	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	123.7440	0.335	2	123.7440	0.112	2	126.4100	9.561	4	126.3885	5.841	6	126.3885	5.841	6	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5,6]	C	3:3:1:	4:3:3:	3:3:1:	C[5,6]-3:C-3:H-1:	P[5,5,6]-4:C[5,6]-3:C-3:	C[5,6]-3:C-3:H-1:	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]Rh)(C[5,6]C[5,5,6]C[6a])(CCH)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	C[5,6](P[5,5,6]C[5,5]C[5,6]Rh)(C[5,6]C[5,5,6]C[6a])(CCH){1|C<4>,2|H<1>,4|C<3>}	C(C[5,6]P[5,5,6]C[5,6])(CC[5,6]H)(H)	129.0760	0.373	2	129.0760	0.139	2	126.4100	9.561	4	126.3885	5.841	6	126.3885	5.841	6	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:2:1:	C[5]-3:C-3:H-1:	O[5]-2:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]O[5]S[5])(COO)(H)	C[5](O[5]C[5,6a])(S[5]C[5,6a])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]O[5]S[5])(COO)(H)	C[5](O[5]C[5,6a])(S[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(OC)(O)	119.9260	0.000	1	119.9260	0.000	1	119.9260	0.000	1	122.8460	17.053	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:2:1:	C[5]-3:C-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:S-2:S-1:	C(C[5]S[5]2)(CSS)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(SC[5])(S)	C(C[5]S[5]2)(CSS)(H)	C[5](S[5]C[5])2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(SC[5])(S)	125.7660	0.000	1	125.7660	0.000	1	125.7660	0.000	1	122.8460	17.053	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-2:N[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5])2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5])2(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.0150	0.000	1	122.0150	0.000	1	122.0150	0.000	1	120.4493	12.791	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:3:1:	C[5]-3:C-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:C-3:O-1:	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(CHN)(O)	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH){4|H<1>}	C(CC[5]H)(CHN)(O)	122.9760	0.000	1	122.9760	0.000	1	122.9760	0.000	1	120.4493	12.791	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-2:O[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]O[5])(CCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]O[5])(CCH)(O)	C[5](C[5]C[5])(O[5]C[5])(CCO){1|H<1>}	C(CC[6a]H)(CC[5]O)(H)	116.3570	0.000	1	116.3570	0.000	1	116.3570	0.000	1	120.4493	12.791	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-2:O[5]-2:C-3:	C-3:C-3:C-3:	C(C[5]C[5]O[5])(CCC)(H)	C[5](C[5]C[5])(O[5]C[5])(CCH)	C(CC[5]H)(CCO)(COO)	C(C[5]C[5]O[5])(CCC)(H)	C[5](C[5]C[5])(O[5]C[5])(CCH){2|H<1>}	C(CC[5]H)(CCO)(COO)	128.8870	0.000	1	128.8870	0.000	1	128.8870	0.000	1	128.8870	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(CFeCH)(O)	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH){4|H<1>}	C(CC[5]H)(CFeCH)(O)	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	124.9030	2.097	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:4:1:	C[5]-3:C-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:C-4:S-1:	C(C[5]S[5]2)(CCS)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(CH3)(S)	C(C[5]S[5]2)(CCS)(H)	C[5](S[5]C[5])2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CH3)(S)	125.9270	0.000	1	125.9270	0.000	1	125.9270	0.000	1	124.9030	2.097	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	2:2:3:	3:4:2:	C[5]-3:C-3:H-1:	S[5]-2:S[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH)	C(CC[5]H)(CFeHN)(OFe)	C(C[5]S[5]2)(CCO)(H)	C[5](S[5]C[5])2(CCH){4|H<1>}	C(CC[5]H)(CFeHN)(OFe)	123.3170	0.000	1	123.3170	0.000	1	123.3170	0.000	1	123.3170	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:1:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(CHH)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH)	C(CC[5]H)(H)2	C(C[5]C[5]N[5])(CHH)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(H)2	125.4560	0.000	1	125.4560	0.000	1	125.4560	0.000	1	125.4560	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]O[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]O[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]H)(OC)(O)	126.0930	0.000	1	126.0205	0.011	2	126.0205	0.011	2	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]O[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]O[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH){2|C<3>,3|H<1>}	C(CC[5]H)(OC)(O)	125.9480	0.000	1	126.0205	0.011	2	126.0205	0.011	2	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]Br)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]Br)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(OC)(O)	128.2288	1.858	6	128.2288	3.454	6	127.6469	6.303	9	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH){1|Br<1>,1|O<1>}	C(CC[5]H)(OC)(O)	128.5780	0.000	1	128.6065	0.002	2	127.6469	6.303	9	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(OC)(O)	128.6350	0.000	1	128.6065	0.002	2	127.6469	6.303	9	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(OC)(O)	122.2360	0.000	1	122.2360	0.000	1	127.6469	6.303	9	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]S[5])(COO)(H)	C[5](C[5]N[5]O)(S[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]S[5])(COO)(H)	C[5](C[5]N[5]O)(S[5]C[5])(CCH){1|N<3>}	C(CC[5]H)(OC)(O)	121.8070	0.000	1	121.8070	0.000	1	121.8070	0.000	1	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]N[5]S[5])(COO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]N[5]S[5])(COO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	C(CC[5]H)(OC)(O)	121.9320	0.000	1	121.9320	0.000	1	121.9320	0.000	1	126.5078	8.802	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]N[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]N[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCH){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]H)(CCH)(H)	123.3800	0.000	1	123.3800	0.000	1	123.3800	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:O[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5,6a]O[5])(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH)	C(C[5]C[5,6a]O[5])(CC[5]H)(H)	C(C[5]C[5,6a]O[5])(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCH){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5,6a]O[5])(CC[5]H)(H)	124.0660	0.000	1	124.0660	0.000	1	124.0660	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH){1|C<3>,1|N<3>}	C(CC[5]H)(CCH)(H)	136.7620	0.000	1	136.7620	0.000	1	126.0452	51.632	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5])(CCH){4|C<3>}	C(CC[5]H)(CCH)(H)	119.4215	0.853	2	119.4215	0.728	2	126.0452	51.632	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5])(CCH){1|C<3>}	C(CC[5]H)(CCH)(H)	127.3105	0.052	2	127.3105	0.003	2	126.0452	51.632	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH)	C(C[5]C[5]N[5])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]N[5])(CC[5]H)(H)	131.3675	0.141	2	131.3675	0.020	2	131.5797	0.082	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]O)(N[5]C[5])(CCH)	C(C[5]C[5]N[5])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]O)(N[5]C[5])(CCH){1|Cl<1>,1|C<3>}	C(C[5]C[5]N[5])(CC[5]H)(H)	131.7920	0.214	2	131.7920	0.046	2	131.5797	0.082	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]C)(N[5]C[5,6a])(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	131.2970	0.000	1	131.2970	0.000	1	132.2476	1.313	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CCH){1|Br<1>,1|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	132.2050	0.000	1	132.5090	0.185	2	132.2476	1.313	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]C)(N[5]C[5])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	132.8130	0.000	1	132.5090	0.185	2	132.2476	1.313	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]Cl)(N[5]C[5])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]Cl)(N[5]C[5])(CCH){1|C<3>,1|O<2>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	131.0590	0.000	1	131.0590	0.000	1	132.2476	1.313	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5]H)(N[5]C[5])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	133.8640	0.000	1	133.8640	0.000	1	132.2476	1.313	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]O[5])(CC[5]H)(H)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH)	C(C[5]N[5]S[5])(CC[5]H)(H)	C(C[5]C[5]O[5])(CC[5]H)(H)	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCH){1|C<2>,1|O<1>,2|C<3>}	C(C[5]N[5]S[5])(CC[5]H)(H)	125.1700	0.000	1	125.1700	0.000	1	125.1700	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]O[5])(CC[6a]H)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]O[5])(CC[6a]H)(H)	C[5](C[5]C[5]C)(O[5]C[5])(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.6760	0.000	1	125.6760	0.000	1	125.6760	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:S[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]S[5])(CC[5]H)(H)	C[5](C[5]S[5]H)(S[5]C[5])(CCH)	C(C[5]N[5]S[5])(CC[5]H)(H)	C(C[5]C[5]S[5])(CC[5]H)(H)	C[5](C[5]S[5]H)(S[5]C[5])(CCH){1|C<3>}	C(C[5]N[5]S[5])(CC[5]H)(H)	127.3705	4.020	2	127.3705	16.160	2	127.3705	16.160	2	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:S[5]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]S[5])(CC[6]H)(H)	C[5](C[5]S[5]H)(S[5]C[5])(CCH)	C(C[6]C[6]2)(CC[5]H)(H)	C(C[5]C[5]S[5])(CC[6]H)(H)	C[5](C[5]S[5]H)(S[5]C[5])(CCH){1|C<3>}	C(C[6]C[6]2)(CC[5]H)(H)	125.4270	0.000	1	125.4270	0.000	1	125.4270	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]S[5])(CC[6a]H)(H)	C[5](C[5]S[5]C)(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]S[5])(CC[6a]H)(H)	C[5](C[5]S[5]C)(S[5]C[5])(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	123.4320	0.000	1	123.4320	0.000	1	123.4320	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]C[5]C)(S[5]S[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]C[5]C)(S[5]S[5])(CCH){1|S<2>}	C(C[6a]C[6a]2)(CC[5]H)(O)	118.0110	0.000	1	118.0110	0.000	1	118.0110	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:Se[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]Se[5]C[5])(CC[6a]H)(H)	C[5](C[5]C[5]H)(Se[5]P[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]Se[5]C[5])(CC[6a]H)(H)	C[5](C[5]C[5]H)(Se[5]P[5])(CCH){1|Se<1>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.9160	0.000	1	125.9160	0.000	1	125.9160	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](N[5]C[5]Fe)(C[5]C[5])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](N[5]C[5]Fe)(C[5]C[5])(CCH){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	137.3730	0.000	1	137.3730	0.000	1	137.3730	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	C(CC[5]H)(CCH)(H)	128.2560	0.703	2	128.2560	0.494	2	126.6107	8.368	3	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]N[5]2)(CCH)(H)	C[5](N[5]C[6a]C[5])(N[5]C[5])(CCH){1|O<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	123.3200	0.000	1	123.3200	0.000	1	126.6107	8.368	3	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	C(C[5]N[5]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[5]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	C(C[5]N[5]2)(CC[5]H)(H)	122.1852	0.620	9	122.1852	0.384	9	122.1852	0.384	9	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH)	C(C[5a]N[5a]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]N)(N[5]N[5])(CCH){1|H<1>,1|N<3>}	C(C[5a]N[5a]2)(CC[5]H)(H)	126.4190	0.000	1	126.4190	0.000	1	126.4190	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5])(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.8440	0.000	1	122.8440	0.000	1	122.8440	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]O[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]N[5]O[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]2)(CC[5]H)(H)	121.4230	0.000	1	121.4230	0.000	1	121.4230	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5]O[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]N[5]O[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.4080	0.333	3	124.4080	0.111	3	124.4080	0.111	3	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	119.7860	0.000	1	119.7860	0.000	1	122.5002	6.944	6	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	125.7545	0.322	2	125.7545	0.104	2	122.5002	6.944	6	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	121.2353	0.797	3	121.2353	0.636	3	122.5002	6.944	6	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]N[5]S[5])(CCH)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(CC[5]H)(CC[6]H)(H)	C(C[5]N[5]S[5])(CCH)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(CC[6]H)(H)	124.9540	0.000	1	124.9540	0.000	1	124.0234	1.297	7	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]N[5]S[5])(CCH)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(CC[5]H)2(H)	C(C[5]N[5]S[5])(CCH)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)2(H)	123.8683	1.164	6	123.8683	1.354	6	124.0234	1.297	7	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]2)(CC[5]H)(H)	122.0100	0.000	1	122.0100	0.000	1	124.5648	4.406	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(C[5]C[5]O[5])(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]O[5])(CC[5]H)(H)	123.6850	0.000	1	123.6850	0.000	1	124.5648	4.406	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH)	C(C[5]C[5]S[5])(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]S[5])(CC[5]H)(H)	126.2820	0.139	2	126.2820	0.019	2	124.5648	4.406	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	122.6765	1.180	2	122.6765	1.393	2	122.6765	1.393	2	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[6]H)(H)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH)	C(C[6]C[6]2)(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[6]H)(H)	C[5](N[5]C[5,6]C)(S[5]C[5,6])(CCH){1|C<2>,1|C<3>}	C(C[6]C[6]2)(CC[5]H)(H)	122.4910	0.000	1	122.4910	0.000	1	122.4910	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5]S[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]N[5]S[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	122.0627	1.201	13	122.0627	1.442	13	122.0627	1.442	13	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){2|C<4>}	C(C[6a]C[6a]2)(CC[5]H)(O)	120.3540	0.000	1	120.3540	0.000	1	121.2309	2.503	8	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|C<4>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	120.5590	0.000	1	122.2130	0.945	5	121.2309	2.503	8	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.6265	0.347	4	122.2130	0.945	5	121.2309	2.503	8	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]S[5])(CC[6a]O)(H)	C[5](N[5]C[6a]C[5])(S[5]S[5])(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	119.2140	0.120	2	119.2140	0.014	2	121.2309	2.503	8	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	N-3:C-3:H-1:	C(C[5]N[5]S[5])(CHN)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH)	C(NC[6a]H)(CC[5]H)(H)	C(C[5]N[5]S[5])(CHN)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCH){1|C<4>,1|H<1>}	C(NC[6a]H)(CC[5]H)(H)	123.8490	0.000	1	123.8490	0.000	1	123.8490	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	N-3:C-3:O-1:	C(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	C(NC[6a]H)(CC[5]H)(O)	C(C[5]N[5]S[5])(CNO)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	C(NC[6a]H)(CC[5]H)(O)	121.7630	0.000	1	121.7630	0.000	1	121.7630	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	N[6]-3:C-3:O-1:	C(C[5]N[5]S[5])(CN[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH)	C(N[6]C[6]2)(CC[5]H)(O)	C(C[5]N[5]S[5])(CN[6]O)(H)	C[5](N[5]C[5]H)(S[5]C[5])(CCH){1|O<1>,2|H<1>}	C(N[6]C[6]2)(CC[5]H)(O)	120.5700	0.000	1	120.5700	0.000	1	120.5700	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:Se[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]Se[5]N[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]Se[5]N[5])(CC[5]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	C(C[5]C[5]2)(CC[5]H)(H)	121.2890	0.000	1	121.2890	0.000	1	121.2890	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:Se[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]Se[5]N[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]Se[5]N[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	121.5162	1.146	5	121.5162	1.314	5	121.5162	1.314	5	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-3:Cl[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]Cl[5]C[5])(CCH)(O)	C[5](C[5]C[5]H)(Cl[5]C[5])(CCO)	C(CC[5]O)(CCH)(H)	C(C[5]Cl[5]C[5])(CCH)(O)	C[5](C[5]C[5]H)(Cl[5]C[5])(CCO){2|H<1>}	C(CC[5]O)(CCH)(H)	118.4650	0.000	1	118.4650	0.000	1	118.4650	0.000	1	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:O[5]-2:C-3:	N-3:C-3:H-1:	C(C[5]N[5]O[5])(CHN)(O)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCO)	C(NC[6a]Co)(CC[5]O)(H)	C(C[5]N[5]O[5])(CHN)(O)	C[5](N[5]C[5,6a]Co)(O[5]C[5,6a])(CCO){2|C<3>}	C(NC[6a]Co)(CC[5]O)(H)	121.4352	0.557	4	121.4352	0.310	4	121.4352	0.310	4	123.9752	15.383	98	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[5a]-3:C-3:O-2:	C(C[5]N[5]O[5])(CC[5a]O)(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CCH)	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	C(C[5]N[5]O[5])(CC[5a]O)(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[5a]C[5a]O[5a])(CC[5]H)(ONi)	122.7700	0.460	2	122.7700	0.211	2	122.7700	0.211	2	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-2:	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]Cu)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(OCu)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]Cu)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(OCu)	122.2675	0.359	2	122.2675	0.129	2	122.5250	0.265	8	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-2:	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(ONi)	C(C[5]N[5]O[5])(CC[6a]O)(H)	C[5](N[5]C[5]Ni)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(ONi)	122.6108	0.557	6	122.6108	0.310	6	122.5250	0.265	8	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5]N[5]S[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CN)	C(C[5]N[5]S[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(CN)	125.9040	0.000	1	125.9040	0.000	1	125.9040	0.000	1	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:N-2:	C(C[5]N[5]S[5])(CC[6a]N)(H)	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(NC[6a])	C(C[5]N[5]S[5])(CC[6a]N)(H)	C[5](N[5]C[6a]N[5])(S[5]C[5])(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(NC[6a])	121.7205	0.880	2	121.7205	0.775	2	121.7205	0.775	2	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:2:	C[5]-3:C-3:H-1:	N[5]-3:Se[5]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5]Se[5]N[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CN)	C(C[5]Se[5]N[5])(CC[6a]C)(H)	C[5](N[5]C[5,6a]C)(Se[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(CN)	127.9840	0.000	1	127.9840	0.000	1	127.9840	0.000	1	123.0764	3.171	14	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5,5]-3:O[5]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5]N[5,5]O[5])(CC[6a]C)(H)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CCC)	C(C[5]N[5,5]O[5])(CC[6a]C)(H)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCH){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(CCC)	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	125.1705	6.498	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:3:	C[5]-3:C-3:I-1:	C[5,6a]-3:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5,6a]N[5])(CC[6a]2)(I)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCI)	C(C[6a]C[6a]2)2(CC[5]I)	C(C[5]C[5,6a]N[5])(CC[6a]2)(I)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5])(CCI){1|H<1>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)2(CC[5]I)	123.3680	0.000	1	123.3680	0.000	1	123.3680	0.000	1	125.1705	6.498	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:3:4:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	N-3:C-3:C-4:	C(C[5]N[5]O[5])(CCN)(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(CCH)	C(NC[6a]Zn)(CC[5]H)(CCCH)	C(C[5]N[5]O[5])(CCN)(H)	C[5](N[5]C[5]Zn)(O[5]C[5])(CCH){1|C<4>,3|H<1>}	C(NC[6a]Zn)(CC[5]H)(CCCH)	127.0320	0.170	2	127.0320	0.029	2	127.0320	0.029	2	127.0320	0.029	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH)	C(CC[5]H)(CC3)(O)	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]H)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(CC[5]H)(CC3)(O)	122.6540	0.000	1	122.6540	0.000	1	122.6540	0.000	1	121.7580	1.606	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:1:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH)	C(CC[5]H)(CH3)(O)	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCH){1|H<1>,1|O<1>,3|C<3>}	C(CC[5]H)(CH3)(O)	120.8620	0.000	1	120.8620	0.000	1	120.8620	0.000	1	121.7580	1.606	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CCH)	C(CC[5]H)(CF3)(OAl)	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5,6a]Al)(O[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(CF3)(OAl)	118.5775	0.499	2	118.5775	0.249	2	119.9786	3.623	7	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]Al)(O[5]C[5])(CCH)	C(CC[5]H)(CF3)(OAl)	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]Al)(O[5]C[5])(CCH){2|C<4>}	C(CC[5]H)(CF3)(OAl)	119.1270	0.715	3	119.1270	0.511	3	119.9786	3.623	7	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]Co)(O[5]C[5])(CCH)	C(CC[5]H)(CF3)(OCo)	C(C[5]N[5]O[5])(CCO)(H)	C[5](N[5]C[5]Co)(O[5]C[5])(CCH){2|C<4>}	C(CC[5]H)(CF3)(OCo)	122.6570	0.141	2	122.6570	0.020	2	119.9786	3.623	7	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH)	C(CC[5]H)(CF3)(OCu)	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5,6a]Cu)(S[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(CF3)(OCu)	122.7295	0.421	2	122.7295	0.177	2	123.5751	0.552	9	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH)	C(CC[5]H)(CF3)(OZn)	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5,6a]Zn)(S[5]C[5,6a])(CCH){2|C<3>}	C(CC[5]H)(CF3)(OZn)	124.3490	0.250	3	124.3490	0.062	3	123.5751	0.552	9	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:2:3:	3:4:2:	C[5]-3:C-3:H-1:	N[5]-3:S[5]-2:C-3:	C-3:C-4:O-2:	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5]Fe)(S[5]C[5])(CCH)	C(CC[5]H)(CF3)(OFe)	C(C[5]N[5]S[5])(CCO)(H)	C[5](N[5]C[5]Fe)(S[5]C[5])(CCH){2|C<4>}	C(CC[5]H)(CF3)(OFe)	123.4175	0.513	4	123.4175	0.264	4	123.5751	0.552	9	122.0016	5.139	16	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:1:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5,6a]C[5])(CHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(CC[5]H)(H)(O)	C(C[5]C[5,6a]C[5])(CHO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]H)(H)(O)	125.9090	0.000	1	125.9090	0.000	1	125.9090	0.000	1	126.0100	0.020	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:1:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]C)(CCH)	C(CC[5]H)(H)2	C(C[5]C[5]2)(CHH)(H)	C[5](C[5]C[5]C)(C[5]O[5]C)(CCH){1|O<1>}	C(CC[5]H)(H)2	126.1110	0.000	1	126.1110	0.000	1	126.1110	0.000	1	126.0100	0.020	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5a]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5a]N[5])(COO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5a]N[5])(COO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(N[5]C[5]C)(CCH){1|O<1>,2|C<3>}	C(CC[5]H)(OC)(O)	124.6200	0.000	1	124.6200	0.000	1	124.6200	0.000	1	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(CC[5]H)(OC)(O)	128.2440	0.000	1	128.2440	0.000	1	128.2440	0.000	1	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH){1|H<1>,5|C<3>}	C(CC[5]H)(OC)(O)	129.3410	0.000	1	128.8013	1.933	4	127.2440	2.050	14	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH){2|H<1>,4|C<3>}	C(CC[5]H)(OC)(O)	128.6213	1.645	3	128.8013	1.933	4	127.2440	2.050	14	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]H)(OC)(O)	127.1205	0.426	6	127.1205	0.182	6	127.2440	2.050	14	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCH){1|H<1>,2|C<3>}	C(CC[5]H)(OC)(O)	125.8720	0.934	4	125.8720	0.873	4	127.2440	2.050	14	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C(CC[5]H)(OC)(O)	127.2783	0.451	3	127.2783	0.203	3	127.4136	0.164	5	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]H)(OC)(O)	127.8540	0.000	1	127.8540	0.000	1	127.4136	0.164	5	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6a]N[5])(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]H)(OC)(O)	127.3790	0.000	1	127.3790	0.000	1	127.4136	0.164	5	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH){1|O<1>,1|O<2>}	C(CC[5]H)(OC)(O)	127.7700	0.000	1	127.7700	0.000	1	125.5650	9.724	2	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]H)(OC)(O)	123.3600	0.000	1	123.3600	0.000	1	125.5650	9.724	2	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5,5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]N[5,5]C[5])(COO)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]O)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]N[5,5]C[5])(COO)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]O)(CCH){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(CC[5]H)(OC)(O)	130.9290	0.000	1	130.9290	0.000	1	130.9290	0.000	1	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|O<1>,2|C<3>,2|C<4>}	C(CC[5]H)(OC)(O)	125.0420	0.000	1	125.0420	0.000	1	125.0420	0.000	1	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:2:1:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:N-2:H-1:	C(C[5]N[5]2)(CHN)(O)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO)	C(CC[5]O)(NO)(H)	C(C[5]N[5]2)(CHN)(O)	C[5](N[5]C[5]Pd)(N[5]C[5]O)(CCO){2|H<1>}	C(CC[5]O)(NO)(H)	117.2230	0.000	1	117.2230	0.000	1	117.2230	0.000	1	126.7566	6.535	26	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:Br-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(Br)	C[5](C[5]C[5]C)(C[5]C[5]H)(CBrC)	C(CC[5]Br)(CCC)(H)	C(C[5]C[5]2)(CCH)(Br)	C[5](C[5]C[5]C)(C[5]C[5]H)(CBrC){2|H<1>}	C(CC[5]Br)(CCC)(H)	131.0790	0.000	1	131.0790	0.000	1	131.0790	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]C)(CCH){1|H<1>,1|S<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	128.1845	0.141	2	128.1845	0.020	2	128.0450	1.276	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCO)(H)	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]C)(CCH){3|C<3>}	C(CC[5]H)(CCO)(H)	126.5400	0.000	1	126.5400	0.000	1	128.0450	1.276	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,5a]C[5])(CCH)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]C)(CCH){1|S<2>,3|C<3>}	C(CC[5]H)(CCH)(H)	129.2710	0.000	1	129.2710	0.000	1	128.0450	1.276	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]N[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6]N[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]C)(CCH){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]H)(CCH)(H)	127.1160	0.000	1	127.1160	0.000	1	127.1160	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]2)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6a]2)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCH){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	127.6190	0.000	1	127.6190	0.000	1	127.6190	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5]C[5,6a]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a,6a]C[6a,6a])(C[5]C[5,6a]C)(CCH){4|C<3>}	C(CC[5]H)(CCH)(H)	131.4290	0.390	2	131.4290	0.152	2	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCH){1|H<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	128.7785	0.071	2	128.8752	0.025	4	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	128.9720	0.180	2	128.8752	0.025	4	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(CC[6a]H)(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){2|C<3>,2|H<1>}	C(CC[6a]H)(CC[5]H)(H)	127.0300	0.991	2	127.0300	0.983	2	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCH){1|H<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	129.3957	0.199	3	129.6017	0.196	4	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCH){4|C<3>}	C(CC[5]H)(CCH)(H)	130.2200	0.000	1	129.6017	0.196	4	129.2355	2.019	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(C[5]C[5,6a]C[5])(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5])(CC[5]H)(H)	124.5070	0.000	1	124.5070	0.000	1	124.5070	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH)	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCH){1|H<1>,5|C<3>}	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	126.5780	0.000	1	126.5780	0.000	1	126.9485	0.275	2	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCH)	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C(C[5]C[5,6a]C[5])(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCH){1|H<1>,2|C<3>}	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	127.3190	0.000	1	127.3190	0.000	1	126.9485	0.275	2	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	127.6340	0.683	8	127.4494	1.675	12	127.4494	1.675	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){1|Cl<1>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	123.8290	0.000	1	127.4494	1.675	12	127.4494	1.675	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6a]C[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	128.1640	0.357	3	127.4494	1.675	12	127.4494	1.675	12	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C[5a]-3:C-3:O-1:	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C(C[5]C[5,6a]N[5])(CC[5a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	122.3200	0.000	1	122.3200	0.000	1	122.3200	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6a]N[5])(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	126.3370	0.000	1	126.3370	0.000	1	126.3370	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	N[6]-3:C-3:O-1:	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(N[6]C[6]2)(CC[5]H)(O)	C(C[5]C[5,6a]N[5])(CN[6]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(N[6]C[6]2)(CC[5]H)(O)	121.3690	0.000	1	121.3690	0.000	1	121.3690	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:Br-1:	C(C[5]C[5]2)(CBrC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCC)(Br)	C(C[5]C[5]2)(CBrC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){2|H<1>}	C(CC[5]H)(CCC)(Br)	129.6340	0.000	1	129.6340	0.000	1	129.6340	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]B[5]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]B[5]C[5])(C[5]C[5]C)(CCH){2|H<1>,2|O<2>}	C(CC[5]H)(CCH)(H)	128.5690	0.000	1	128.5690	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,5a]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,5a]C)2(CCH){1|C<3>,1|S<2>}	C(CC[5]H)(CCH)(H)	129.3370	0.000	1	129.3370	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCH)	C(CC[5]H)(CCO)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCH){2|C<4>}	C(CC[5]H)(CCO)(H)	126.5970	0.000	1	126.5970	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	128.9697	0.174	6	128.9697	0.030	6	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH)	C(CC[5a]H)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[5a]H)(CC[5]H)(H)	127.1200	0.000	1	127.1200	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH)	C(CC[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[6a]2)(CC[5]H)(H)	123.6290	0.000	1	123.6290	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)2(CCH)	C(CC[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C)2(CCH){2|C<3>}	C(CC[6a]2)(CC[5]H)(H)	126.5410	0.000	1	126.5410	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]C)(CCH){4|C<3>}	C(CC[5]H)(CCH)(H)	130.4030	0.000	1	130.4030	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]O)2(CCH)	C(CC[6a]H)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]O)2(CCH){2|C<3>}	C(CC[6a]H)(CC[5]H)(H)	126.5420	0.000	1	126.5420	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]2)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]2)(C[5]C[5]C)(CCH){1|H<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	128.7405	0.749	2	128.7405	0.561	2	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH){1|Br<1>,1|H<1>}	C(CC[5]H)(CCC)(H)	129.5637	0.352	4	129.5637	0.124	4	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH){1|Br<1>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.6610	0.000	1	128.2725	0.356	4	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH){1|Br<1>,1|P<4>}	C(CC[5]H)(CCH)(H)	128.2015	0.920	2	128.2725	0.356	4	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Br)(C[5]C[5]C)(CCH){1|H<1>,1|P<4>}	C(CC[5]H)(CCH)(H)	128.0260	0.000	1	128.2725	0.356	4	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]C)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){2|H<1>}	C(CC[5]C)(CC[5]H)(H)	129.9823	0.240	4	129.9823	0.058	4	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCC)(H)	129.7763	0.509	8	129.7564	0.214	21	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|Pt<4>,1|C<3>}	C(CC[5]H)(CCC)(H)	129.8890	0.000	1	129.7564	0.214	21	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){2|H<1>}	C(CC[5]H)(CCC)(H)	129.7322	0.471	12	129.7564	0.214	21	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|B<3>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.9130	0.000	1	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|Br<1>,1|P<4>}	C(CC[5]H)(CCH)(H)	129.0950	0.000	1	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<2>,1|C<3>}	C(CC[5]H)(CCH)(H)	129.3670	0.000	1	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<2>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.7689	0.189	7	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.9564	0.481	28	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CCH)(H)	129.2328	0.660	4	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|H<1>,1|N<3>}	C(CC[5]H)(CCH)(H)	128.7440	0.000	1	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	128.5990	0.673	5	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){2|H<1>}	C(CC[5]H)(CCH)(H)	128.7893	0.323	4	128.9108	0.222	52	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH){1|C<2>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.9630	0.000	1	129.0254	0.245	5	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH){1|C<2>,1|I<1>}	C(CC[5]H)(CCH)(H)	128.7895	0.046	2	129.0254	0.245	5	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]I)(CCH){1|H<1>,1|I<1>}	C(CC[5]H)(CCH)(H)	129.2925	0.849	2	129.0254	0.245	5	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]N)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]N)(CCH){2|H<1>}	C(CC[5]H)(CCH)(H)	128.1270	0.000	1	128.1270	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCH){2|H<1>}	C(CC[5]H)(CCH)(H)	124.0050	0.000	1	124.0050	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCC)(H)	130.1395	0.432	4	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|N<2>}	C(CC[5]H)(CCC)(H)	129.2440	0.000	1	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|N<3>}	C(CC[5]H)(CCC)(H)	130.2865	0.098	2	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CCC)(H)	129.9120	0.000	1	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Cu<5>,1|C<3>,1|O<2>}	C(CC[5]H)(CCC)(H)	129.9065	0.258	2	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|H<1>,1|O<2>}	C(CC[5]H)(CCC)(H)	128.7820	0.000	1	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Pd<4>,1|C<3>}	C(CC[5]H)(CCC)(H)	129.6365	0.445	2	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Pt<4>,1|H<1>}	C(CC[5]H)(CCC)(H)	129.4600	0.000	1	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Rh<5>,1|C<3>}	C(CC[5]H)(CCC)(H)	129.8310	0.396	2	129.8298	0.231	16	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<2>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.4280	0.320	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<2>,1|N<3>}	C(CC[5]H)(CCH)(H)	128.3558	0.425	5	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCH)(H)	128.9321	0.691	16	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|O<1>}	C(CC[5]H)(CCH)(H)	130.3430	0.426	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|S<2>}	C(CC[5]H)(CCH)(H)	129.9640	0.064	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CCH)(H)	129.3645	0.913	13	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|H<1>,1|I<1>}	C(CC[5]H)(CCH)(H)	128.6760	0.000	1	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Ni<4>,1|C<3>}	C(CC[5]H)(CCH)(H)	128.5425	0.195	4	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Pd<4>,1|C<3>}	C(CC[5]H)(CCH)(H)	129.7570	0.069	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Pd<5>,1|C<3>,1|O<2>}	C(CC[5]H)(CCH)(H)	129.8210	0.181	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Pt<4>,1|C<3>}	C(CC[5]H)(CCH)(H)	130.5915	2.703	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Ru<6>,1|C<3>}	C(CC[5]H)(CCH)(H)	130.5855	1.479	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	127.9870	0.000	1	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){2|H<1>}	C(CC[5]H)(CCH)(H)	129.0055	0.316	2	129.1831	0.920	56	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCN)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCN)(H)	129.1423	0.305	6	129.1423	0.093	6	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCS)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCS)(H)	130.3313	0.544	4	130.5120	0.545	8	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCS)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|S<2>}	C(CC[5]H)(CCS)(H)	130.6927	0.943	4	130.5120	0.545	8	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CClC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){1|Cl<1>,1|C<3>}	C(CC[5]H)(CClC)(H)	129.3165	0.172	2	129.3165	0.030	2	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CN[5]C)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)2(CCH){2|C<3>}	C(CC[5]H)(CN[5]C)(H)	130.9680	0.130	2	130.9680	0.017	2	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]Cl)(C[5]C[5]C)(CCH){1|Cl<1>,1|B<3>}	C(CC[5]H)(CCH)(H)	128.5370	0.262	2	128.5370	0.068	2	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH){1|H<1>,1|O<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	128.7240	0.000	1	129.1033	0.063	6	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH){1|H<1>,1|S<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	129.1265	0.172	4	129.1033	0.063	6	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5a]C[5])(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	129.3900	0.000	1	129.1033	0.063	6	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|H<1>,1|O<2>,2|C<3>}	C(CC[5]H)(CCC)(H)	129.7000	0.123	2	129.7000	0.015	2	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|C<2>,3|C<3>}	C(CC[5]H)(CCH)(H)	128.3430	0.000	1	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|C<4>,1|O<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	128.4870	0.107	2	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|H<1>,1|O<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	128.9360	0.178	2	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){1|H<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	129.3038	0.272	4	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	129.3440	0.000	1	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CCH){2|H<1>,3|C<3>}	C(CC[5]H)(CCH)(H)	129.4560	0.000	1	129.0185	0.192	11	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])2(CCH)	C(CC[6a]O)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])2(CCH){1|H<1>,5|C<3>}	C(CC[6a]O)(CC[5]H)(H)	127.3320	0.000	1	127.3320	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])2(CCH)	C(CC[6a]S)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])2(CCH){6|C<3>}	C(CC[6a]S)(CC[5]H)(H)	131.5400	0.000	1	131.5400	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]C[5]P)(CCH)	C(CC[5]H)(COO)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]C[5]P)(CCH){1|O<1>,1|S<4>,2|C<3>}	C(CC[5]H)(COO)(H)	124.9730	0.000	1	124.9730	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CCH)	C(CC[5]H)(COO)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5])(C[5]C[5]P)(CCH){1|O<1>,2|C<3>}	C(CC[5]H)(COO)(H)	128.8130	0.000	1	128.8130	0.000	1	129.1517	1.076	223	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH)	C(C[5]N[5]O[5])(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(C[5]N[5]O[5])(CC[5]H)(H)	125.5280	0.000	1	125.5280	0.000	1	126.2367	0.430	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH)	C(C[5]N[5]S[5])(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(C[5]N[5]S[5])(CC[5]H)(H)	126.3610	0.000	1	126.3610	0.000	1	126.2367	0.430	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH)	C(C[5]Se[5]N[5])(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(C[5]Se[5]N[5])(CC[5]H)(H)	126.8210	0.000	1	126.8210	0.000	1	126.2367	0.430	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[6a]C[5])2(CCH)	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[6a]C[5])2(CCH){6|C<3>}	C(C[6]C[6,6a]S[6])(CC[5]H)(H)	128.4095	1.778	2	128.4095	3.163	2	127.6623	3.256	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCH)	C(C[6]C[6]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CCH){2|C<3>}	C(C[6]C[6]2)(CC[5]H)(H)	126.1680	0.000	1	126.1680	0.000	1	127.6623	3.256	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH){1|Rh<6>,1|C<4>}	C(CC[5]H)(CCH)(H)	126.1935	0.262	2	126.4068	0.393	4	126.4068	0.393	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH){1|Se<1>,1|C<4>}	C(CC[5]H)(CCH)(H)	126.6200	0.963	2	126.4068	0.393	4	126.4068	0.393	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)	C(CC[5]H)(NHH)(O)	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(NHH)(O)	124.5320	0.349	2	124.5320	0.122	2	123.5430	1.372	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CCH)	C(CC[5]H)(NHH)(O)	C(C[5]C[5]N[5])(CNO)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(NHH)(O)	122.5540	0.283	2	122.5540	0.080	2	123.5430	1.372	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6]C)(N[5]N[5,6]C)(CCH){1|C<3>,1|C<4>,1|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(H)	123.0690	0.000	1	123.0690	0.000	1	123.0690	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.2150	0.000	1	122.2150	0.000	1	122.2150	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCH)	C(CC[5a]H)(CC[5]H)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CCH){1|O<1>,3|C<3>}	C(CC[5a]H)(CC[5]H)(H)	125.5620	0.000	1	125.5620	0.000	1	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<2>,2|N<3>}	C(CC[5]H)(CCH)(H)	132.8190	0.000	1	131.6200	1.125	4	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5,5]C)(C[5]N[5]C)(CCH){1|C<4>,2|N<3>}	C(CC[5]H)(CCH)(H)	131.2203	0.853	3	131.6200	1.125	4	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ga[5]C)(C[5]N[5]C)(CCH){1|O<3>,2|C<4>}	C(CC[5]H)(CCH)(H)	132.3442	0.269	4	132.3442	0.072	4	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,2|O<2>}	C(CC[5]H)(CCH)(H)	131.5283	0.325	4	131.6940	0.148	8	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|C<4>,3|O<2>}	C(CC[5]H)(CCH)(H)	131.6760	0.587	2	131.6940	0.148	8	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[4,5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|C<4>,2|O<2>}	C(CC[5]H)(CCH)(H)	132.0435	0.134	2	131.6940	0.148	8	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Br<1>,1|C<4>,1|S<1>}	C(CC[5]H)(CCH)(H)	131.7345	0.260	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Br<1>,1|Se<1>,1|C<4>}	C(CC[5]H)(CCH)(H)	131.5845	0.185	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<2>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.5020	0.188	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.3420	0.115	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|S<1>}	C(CC[5]H)(CCH)(H)	133.6505	1.092	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<3>,1|C<4>,1|S<2>}	C(CC[5]H)(CCH)(H)	132.6905	0.822	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|F<1>,1|S<1>}	C(CC[5]H)(CCH)(H)	133.6735	1.026	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.2285	0.700	4	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|N<3>,1|S<1>}	C(CC[5]H)(CCH)(H)	131.4467	0.641	6	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,1|S<1>}	C(CC[5]H)(CCH)(H)	131.8935	0.677	8	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|O<2>,1|S<2>}	C(CC[5]H)(CCH)(H)	131.2135	0.013	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,1|S<1>,1|S<2>}	C(CC[5]H)(CCH)(H)	131.2658	0.637	5	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>,2|O<2>}	C(CC[5]H)(CCH)(H)	131.2573	0.238	6	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|C<4>}	C(CC[5]H)(CCH)(H)	131.5521	1.103	8	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cd<4>,2|C<4>}	C(CC[5]H)(CCH)(H)	131.8968	0.719	6	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.5870	0.075	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cl<1>,1|Cu<4>,1|C<4>}	C(CC[5]H)(CCH)(H)	131.5145	1.330	4	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Cu<4>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	132.0703	1.093	12	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Fe<5>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.3080	0.103	4	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|O<2>,2|C<4>}	C(CC[5]H)(CCH)(H)	131.0710	0.412	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Pt<4>,2|C<4>}	C(CC[5]H)(CCH)(H)	131.6214	1.003	15	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<3>,1|C<4>}	C(CC[5]H)(CCH)(H)	133.3515	0.482	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|N<3>}	C(CC[5]H)(CCH)(H)	132.4215	0.159	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.9005	0.571	8	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|C<4>,1|S<2>}	C(CC[5]H)(CCH)(H)	131.0825	0.159	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<1>,1|Se<2>,1|C<4>}	C(CC[5]H)(CCH)(H)	132.1835	1.186	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,1|C<3>,1|C<4>}	C(CC[5]H)(CCH)(H)	132.2970	0.269	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,1|C<4>,1|S<1>}	C(CC[5]H)(CCH)(H)	131.2880	0.069	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Se<2>,2|C<4>}	C(CC[5]H)(CCH)(H)	131.6670	2.219	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Te<1>,1|C<4>,1|N<3>}	C(CC[5]H)(CCH)(H)	132.0030	0.462	2	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Te<1>,1|C<4>,1|O<2>}	C(CC[5]H)(CCH)(H)	131.7128	1.093	10	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]Ge[5]C)(C[5]N[5]C)(CCH){1|Zn<4>,2|C<4>}	C(CC[5]H)(CCH)(H)	131.8417	0.943	4	131.7592	0.834	136	131.7269	1.033	153	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH)	C(C[5a]N[5a]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)(N[5]C[5,6a]H)(CCH){2|C<3>}	C(C[5a]N[5a]2)(CC[5]H)(H)	122.3350	0.000	1	122.3350	0.000	1	126.4373	12.699	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	128.2110	0.000	1	128.2110	0.000	1	126.4373	12.699	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CCH)	C(C[5a]N[5a]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[5a]H)(H)	C[5](N[5]C[5]Cr)(N[5]C[5]C)(CCH){2|H<1>}	C(C[5a]N[5a]2)(CC[5]H)(H)	128.7660	0.000	1	128.7660	0.000	1	126.4373	12.699	3	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)2(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	126.6310	0.000	1	126.6310	0.000	1	125.5595	2.296	2	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]H)2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]N[5]2)(CC[6a]H)(H)	C[5](N[5]C[5,6a]H)2(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.4880	0.000	1	124.4880	0.000	1	125.5595	2.296	2	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]N[5]2)(CC[6a]O)(H)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	121.2085	1.679	2	121.2085	2.820	2	121.2085	2.820	2	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO){4|C<3>,4|H<1>}	C(CC[6a]H)(CC[5]O)(H)	117.9980	0.000	1	117.9980	0.000	1	117.9980	0.000	1	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:O-1:	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO)	C(C[5]N[5]2)(CC[5]O)(O)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Pt)(N[5]C[5]C)(CCO){2|H<1>}	C(C[5]N[5]2)(CC[5]O)(O)	123.4165	0.118	2	123.4165	0.014	2	123.7283	3.695	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:O-1:	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO)	C(C[5]N[5]2)(CC[5]O)(O)	C(C[5]N[5]2)(CC[5]O)(O)	C[5](N[5]C[5]Re)(N[5]C[5]C)(CCO){2|H<1>}	C(C[5]N[5]2)(CC[5]O)(O)	124.0400	3.268	2	124.0400	10.681	2	123.7283	3.695	4	129.6467	5.186	442	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:O-2:	C(C[5]C[5,6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH)	C(CC[5]H)(CCH)(OC)	C(C[5]C[5,6a]C[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(OC)	132.1490	0.000	1	132.1490	0.000	1	132.1490	0.000	1	130.4130	1.980	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:C-2:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(CC)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCH){1|C<2>,1|C<3>}	C(CC[5]H)(CCH)(CC)	128.7670	0.000	1	128.7670	0.000	1	129.8343	0.961	3	130.4130	1.980	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:C-2:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCC)(CN)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CCC)(CN)	130.0410	0.000	1	130.0410	0.000	1	129.8343	0.961	3	130.4130	1.980	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:C-2:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]H)2(CCH)	C(CC[5]H)(COO)(CN)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]H)2(CCH){1|H<1>,1|P<4>}	C(CC[5]H)(COO)(CN)	130.6950	0.000	1	130.6950	0.000	1	129.8343	0.961	3	130.4130	1.980	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH)	C(CC[5]H)(CCC)(COO)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCC)(COO)	130.2050	0.000	1	130.2050	0.000	1	130.2050	0.000	1	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[5]-3:C-3:C-3:	C(C[5]C[5]2)(CC[5]C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCH)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C(C[5]C[5]2)(CC[5]C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCH){1|C<3>}	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	142.3095	1.206	2	142.3095	1.454	2	142.3095	1.454	2	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[5]C)2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CCH)	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[5]C)2(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(CCH)	129.5800	0.000	1	129.5800	0.000	1	129.5685	0.000	2	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[6a]C[5])2(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CCC)	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[6a]C[5])2(CCH){6|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(CCC)	129.5570	0.000	1	129.5570	0.000	1	129.5685	0.000	2	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2)(CC[6a]2)(H)	C[5](C[5]C[5]N)(C[5]N[5]O)(CCH)	C(C[6a]C[6a]2)2(CC[5]H)	C(C[5]C[5]2)(CC[6a]2)(H)	C[5](C[5]C[5]N)(C[5]N[5]O)(CCH){1|C<3>,1|O<1>}	C(C[6a]C[6a]2)2(CC[5]H)	127.3070	0.000	1	127.3070	0.000	1	127.3070	0.000	1	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:3:3:	C[5]-3:C-3:H-1:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:O-3:	C(C[5]N[5]2)(CC[5]O)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCH)	C(C[5]N[5]2)(CC[5]H)(OCo2)	C(C[5]N[5]2)(CC[5]O)(H)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCH){2|C<3>}	C(C[5]N[5]2)(CC[5]H)(OCo2)	126.2088	0.367	5	126.2088	0.135	5	126.2088	0.135	5	130.2102	38.409	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5,6a]N[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH)	C(CC[5]H)(CH3)(O)	C(C[5]C[5,6a]N[5])(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]H)(CH3)(O)	123.5115	0.211	2	123.5115	0.045	2	123.5115	0.045	2	122.8554	0.703	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCH)	C(CC[5]H)(CCHH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCHH)(H)	123.2370	0.000	1	123.2370	0.000	1	123.2370	0.000	1	122.8554	0.703	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH)	C(CC[5]H)(CCHH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]N[5]C)(N[5]C[5]C)(CCH){1|Se<1>,1|C<4>}	C(CC[5]H)(CCHH)(H)	122.0085	0.572	2	122.0085	0.327	2	122.0085	0.327	2	122.8554	0.703	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5,5a]C)2(CCH)	C(CC[5]H)(CCCH)(CCH)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5,5a]C)2(CCH){1|C<3>,1|S<2>}	C(CC[5]H)(CCCH)(CCH)	130.1665	0.247	2	130.1665	0.061	2	130.3869	0.225	10	128.1382	27.788	12	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCCH)(CCH)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|C<4>}	C(CC[5]H)(CCCH)(CCH)	130.8520	0.626	2	130.4420	0.264	8	130.3869	0.225	10	128.1382	27.788	12	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCCH)(CCH)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH){1|C<3>,1|H<1>}	C(CC[5]H)(CCCH)(CCH)	130.3838	0.453	5	130.4420	0.264	8	130.3869	0.225	10	128.1382	27.788	12	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH)	C(CC[5]H)(CCCH)(CCH)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]C)2(CCH){2|C<3>}	C(CC[5]H)(CCCH)(CCH)	129.9130	0.000	1	130.4420	0.264	8	130.3869	0.225	10	128.1382	27.788	12	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	3:4:3:	C[5]-3:C-3:O-1:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCO)	C(CC[5]O)(CH3)(CCH)	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5,6]O)(C[5]O[5]O)(CCO){2|C<4>}	C(CC[5]O)(CH3)(CCH)	116.8950	0.502	2	116.8950	0.252	2	116.8950	0.252	2	128.1382	27.788	12	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCH)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	125.5560	0.539	5	125.5233	0.238	6	125.5233	0.238	6	124.2103	12.267	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCH)	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCH){2|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]H)(H)	125.3600	0.000	1	125.5233	0.238	6	125.5233	0.238	6	124.2103	12.267	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	4:3:1:	C[5]-3:C-3:O-1:	N[5]-3:N[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO)	C(CC[6a]CH)(CC[5]O)(H)	C(C[5]N[5]2)(CCH)(O)	C[5](N[5]C[6a]C[5])2(CCO){4|C<3>,4|H<1>}	C(CC[6a]CH)(CC[5]O)(H)	116.3320	0.000	1	116.3320	0.000	1	116.3320	0.000	1	124.2103	12.267	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C-3:H-1:	C[5]-3:N[5]-3:C-3:	C-4:C-3:C-3:	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCH)	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]N[5]H)(N[5]C[5]C)(CCH){1|C<4>,1|H<1>}	C(CC[5a]HH)(CC[5]H)(COO)	126.8490	0.000	1	126.8490	0.000	1	126.8490	0.000	1	126.7100	0.039	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:3:3:	4:3:3:	C[5]-3:C-3:H-1:	S[5]-3:C[5]-3:C-3:	P-4:C-3:C-3:	C(C[5]C[5]S[5])(CCP)(H)	C[5](S[5]C[5]Os)(C[5]C[5]H)(CCH)	C(PC[6a]3)(CC[5]H)(COsH)	C(C[5]C[5]S[5])(CCP)(H)	C[5](S[5]C[5]Os)(C[5]C[5]H)(CCH){2|H<1>}	C(PC[6a]3)(CC[5]H)(COsH)	126.5710	0.000	1	126.5710	0.000	1	126.5710	0.000	1	126.7100	0.039	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(CCH){2|N<3>,3|C<3>}	C(CC[5]H)(OC)(O)	122.9610	0.000	1	122.9610	0.000	1	122.9807	0.218	3	122.9807	0.218	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:2:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCH){2|C<3>,4|H<1>}	C(CC[5]H)(OC)(O)	122.9905	0.660	2	122.9905	0.435	2	122.9807	0.218	3	122.9807	0.218	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5]-3:C[5]-4:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5,5]C[5])(CC[5]H)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCH)	C(C[5]C[5,5]C[5])(CC[5]H)(H)	C(C[5]C[5,5]C[5])(CC[5]H)(H)	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CC)(CCH){1|C<3>,1|C<4>,2|O<1>}	C(C[5]C[5,5]C[5])(CC[5]H)(H)	126.2300	0.000	1	126.2300	0.000	1	126.2300	0.000	1	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]CH)(CCH){1|C<3>,1|C<4>,2|C<2>,2|H<1>}	C(CC[5]H)(CCH)(H)	124.1830	0.212	2	124.1830	0.045	2	124.1830	0.045	2	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-3:	C-3:C-3:Br-1:	C(C[5]C[5]2)(CBrC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCH)	C(CC[5]H)(CCH)(Br)	C(C[5]C[5]2)(CBrC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CCH){1|H<1>,3|C<3>}	C(CC[5]H)(CCH)(Br)	124.4110	0.000	1	124.4110	0.000	1	124.4110	0.000	1	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|C<2>,4|C<3>}	C(CC[5]H)(CCH)(H)	124.2615	0.271	2	124.2615	0.073	2	124.1353	0.084	3	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCH)	C(CC[5]H)(COO)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(COO)(H)	123.8830	0.000	1	123.8830	0.000	1	124.1353	0.084	3	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|H<1>,1|N<2>,3|C<3>}	C(CC[5]H)(CCH)(H)	123.3200	0.000	1	122.8875	0.374	2	122.8875	0.374	2	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:H-1:	N[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH){1|O<1>,4|C<3>}	C(CC[5]H)(CCH)(H)	122.4550	0.000	1	122.8875	0.374	2	122.8875	0.374	2	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO)	C(CC[6a]2)(CC[5]O)(H)	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO){2|C<3>,2|C<4>,2|H<1>}	C(CC[6a]2)(CC[5]O)(H)	120.2330	0.000	1	120.2330	0.000	1	118.5125	5.920	2	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:1:	C[5]-3:C-3:O-1:	N[5]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]N[5])(CCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CCO){2|C<3>,2|C<4>,2|H<1>}	C(CC[6a]H)(CC[5]O)(H)	116.7920	0.000	1	116.7920	0.000	1	118.5125	5.920	2	123.1103	6.576	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-3:Si[5]-4:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]Si[5]C[5])(CC[6a]2)(H)	C[5](C[5]C[6a]C[5])(Si[5]C[5]CC)(CCH)	C(C[6a]C[6a]2)2(CC[5]H)	C(C[5]Si[5]C[5])(CC[6a]2)(H)	C[5](C[5]C[6a]C[5])(Si[5]C[5]CC)(CCH){4|C<3>}	C(C[6a]C[6a]2)2(CC[5]H)	129.2565	1.521	2	129.2565	2.313	2	129.2565	2.313	2	129.2565	2.313	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:3:4:	C[5]-3:C-3:O-1:	C[5]-3:C[5]-4:C-3:	C-3:C-3:C-4:	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO)	C(CC[5]O)(CC[6]H)(CH3)	C(C[5]C[5]2)(CCC)(O)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]O)(CC[6]H)(CH3)	117.3300	0.000	1	117.3300	0.000	1	117.3300	0.000	1	117.3300	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH)	C(CC[5]H)(CHHN)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]CO)(CCH){4|C<3>}	C(CC[5]H)(CHHN)(H)	125.7170	0.696	2	125.7170	0.484	2	125.7170	0.484	2	125.7170	0.484	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	3:4:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCH)	C(CC[6]HH)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCH){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HH)(CC[5]H)(H)	128.5460	0.000	1	128.5460	0.000	1	128.5460	0.000	1	128.5460	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:Br-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(Br)	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC)	C(CC[5]Br)(OC)(O)	C(C[5]C[5]O[5])(COO)(Br)	C[5](C[5]C[5]BrH)(O[5]C[5])(CBrC){1|C<4>,3|H<1>}	C(CC[5]Br)(OC)(O)	127.1780	0.322	2	127.1780	0.104	2	127.1780	0.104	2	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[4,5,5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[4,5,5]O[5])(COO)(H)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[4,5,5]O[5])(COO)(H)	C[5](C[4,5,5]C[4,5,5]C[4,5]C[5])(O[5]C[5,5])(CCH){1|S<2>,3|H<1>,5|C<4>}	C(CC[5]H)(OC)(O)	128.4590	0.000	1	128.4590	0.000	1	128.4590	0.000	1	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]C[5,6]C[5]O[5])(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]C[5,6]C[5]O[5])(O[5]C[5])(CCH){1|O<2>,2|H<1>,5|C<4>}	C(CC[5]H)(OC)(O)	129.2835	0.746	2	129.2835	0.557	2	124.4025	14.937	6	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	C(CC[5]H)(OC)(O)	121.1565	0.168	2	121.1565	0.028	2	124.4025	14.937	6	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C(CC[5]H)(OH)(O)	C(C[5]C[5,5]O[5])(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	C(CC[5]H)(OH)(O)	122.7675	0.183	2	122.7675	0.034	2	124.4025	14.937	6	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6]O[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6]O[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]C)(O[5]C[5])(CCH){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]H)(OC)(O)	123.8935	0.497	2	123.8935	0.247	2	123.8935	0.247	2	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(CCH){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]H)(OC)(O)	121.7665	0.521	2	121.7665	0.272	2	122.6519	2.573	11	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]2H)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]2H)(O[5]C[5])(CCH){3|C<3>,3|H<1>}	C(CC[5]H)(OC)(O)	123.7567	1.625	3	123.7567	2.639	3	122.6519	2.573	11	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(OC)(O)	123.6190	0.000	1	123.6190	0.000	1	122.6519	2.573	11	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]H)(OC)(O)	120.8863	0.528	3	120.8863	0.279	3	122.6519	2.573	11	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]O[5])(COO)(H)	C[5](C[5]C[6a]O[5]C)(O[5]C[5])(CCH){1|C<4>,3|C<3>}	C(CC[5]H)(OC)(O)	124.0450	0.478	2	124.0450	0.228	2	122.6519	2.573	11	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]S[5])(COO)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]S[5])(COO)(H)	C[5](C[5]C[5,5]CH)(S[5]C[5])(CCH){1|N<2>,2|N<3>}	C(CC[5]H)(OC)(O)	122.8590	0.000	1	122.8590	0.000	1	122.8590	0.000	1	123.8716	7.398	23	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:2:2:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C-3:C-2:C-2:	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C(CC[5]H)(CN)2	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|C<3>,2|H<1>}	C(CC[5]H)(CN)2	127.6268	0.432	4	127.6268	0.187	4	127.6268	0.187	4	127.6268	0.187	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5]-4:O[5]-2:C-3:	C-3:N-3:O-1:	C(C[5]C[5,5]O[5])(CNO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH)	C(CC[5]H)(NCH)(O)	C(C[5]C[5,5]O[5])(CNO)(H)	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCH){1|O<1>,2|C<4>,2|H<1>}	C(CC[5]H)(NCH)(O)	122.8735	0.077	2	122.8735	0.006	2	122.8735	0.006	2	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH)	C(C[5]C[5]N[5])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH){1|C<3>}	C(C[5]C[5]N[5])(CC[5]H)(H)	124.3810	0.000	1	125.5140	1.013	3	125.5140	1.013	3	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH)	C(C[5]C[5]N[5])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5]H)(H)	C[5](C[5]C[5]CC)(N[5]N[5])(CCH){1|C<4>}	C(C[5]C[5]N[5])(CC[5]H)(H)	126.0805	0.317	2	125.5140	1.013	3	125.5140	1.013	3	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH)	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH){2|C<3>}	C(C[5a]C[5a]N[5a])(CC[5]H)(H)	131.8025	0.764	2	131.8025	0.584	2	131.8025	0.584	2	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	123.5902	1.477	4	123.5902	2.182	4	123.9548	1.346	10	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.1978	0.967	6	124.1978	0.935	6	123.9548	1.346	10	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]O[5])(CCH)(H)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CCH)	C(CC[5]H)(CCC)(H)	C(C[5]C[5]O[5])(CCH)(H)	C[5](C[5]C[5,6]CO)(O[5]C[5,6])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]H)(CCC)(H)	124.9860	0.000	1	124.9860	0.000	1	124.9860	0.000	1	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){1|C<3>,1|C<4>}	C(CC[5]H)(CCH)(H)	123.7990	0.000	1	124.4090	0.744	2	124.4090	0.744	2	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]S[5])(CCH)(H)	C[5](C[5]C[5]CH)(S[5]C[5])(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	125.0190	0.000	1	124.4090	0.744	2	124.4090	0.744	2	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5]C[5]S[5])(CC[5a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	C(C[5]C[5]S[5])(CC[5a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]H)(O)	123.5400	0.000	1	123.5400	0.000	1	123.5400	0.000	1	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]C[5]CC)(S[5]C[5])(CCH){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.3830	0.000	1	122.3830	0.000	1	122.1547	1.081	3	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]S[5])(CC[6a]O)(H)	C[5](C[5]N[5,5a]C[6a]O)(S[5]C[5,5a])(CCH){2|C<3>,2|N<2>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.0405	1.443	2	122.0405	2.083	2	122.1547	1.081	3	124.5521	6.663	24	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[6a]-3:C-3:C-2:	C(C[5]C[5]N[5])(CC[6a]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CN)	C(C[5]C[5]N[5])(CC[6a]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5])(CCH){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(CN)	128.9720	0.413	2	128.9720	0.171	2	128.9720	0.171	2	128.9720	0.171	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5,5]-4:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]C[5,5]O[5])(CCO)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CCH)	C(CC[5]H)(CH3)(O)	C(C[5]C[5,5]O[5])(CCO)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(O[5]C[5])(CCH){1|N<3>,2|C<3>,2|O<1>}	C(CC[5]H)(CH3)(O)	122.4380	0.000	1	122.4380	0.000	1	122.4380	0.000	1	122.2945	0.041	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH)	C(CC[5]H)(CH3)(O)	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCH){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]H)(CH3)(O)	122.1510	0.000	1	122.1510	0.000	1	122.1510	0.000	1	122.2945	0.041	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:2:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C-4:C-3:O-1:	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH)	C(CC[6]HH)(CC[5]H)(O)	C(C[5]C[5]O[5])(CCO)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCH){2|C<4>,2|H<1>}	C(CC[6]HH)(CC[5]H)(O)	128.3620	0.000	1	128.3620	0.000	1	128.3620	0.000	1	128.3620	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:1:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CHH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)(H)2	C(C[5]C[5]2)(CHH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	C(CC[5]H)(H)2	126.1520	0.000	1	126.1520	0.000	1	126.1520	0.000	1	125.6045	0.600	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:1:1:	C[5]-3:C-3:H-1:	P[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]P[5])(CHH)(H)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(CCH)	C(CC[5]H)(H)2	C(C[5]C[5]P[5])(CHH)(H)	C[5](P[5]C[6a]C[5]W)(C[5]C[5]C)(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]H)(H)2	125.0570	0.000	1	125.0570	0.000	1	125.0570	0.000	1	125.6045	0.600	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[3,5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[3,5]C[5])(COO)(H)	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[3,5]C[5])(COO)(H)	C[5](C[3,5]C[3]C[5]N[3])(C[5]N[5]O)(CCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]H)(OC)(O)	122.0440	0.000	1	122.0440	0.000	1	122.0440	0.000	1	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]2)(CCH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[5]H)(OC)(O)	123.0300	0.000	1	123.0300	0.000	1	122.5540	0.546	6	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]H)(OC)(O)	122.2983	0.967	3	122.5095	0.802	4	122.5540	0.546	6	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCH){1|O<2>,2|C<3>,3|O<1>}	C(CC[5]H)(OC)(O)	123.1430	0.000	1	122.5095	0.802	4	122.5540	0.546	6	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]N[5])(COO)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[6a]C[5])(CCH){1|O<1>,1|O<2>,4|C<3>}	C(CC[5]H)(OC)(O)	122.2560	0.000	1	122.2560	0.000	1	122.5540	0.546	6	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(CCH)	C(CC[5]H)(OH)(O)	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]2)(C[5]C[5,6a]O)(CCH){6|C<3>}	C(CC[5]H)(OH)(O)	131.9800	0.000	1	131.9800	0.000	1	127.6492	15.303	5	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH)	C(CC[5]H)(OH)(O)	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[5]H)(OH)(O)	122.0990	0.000	1	122.0990	0.000	1	127.6492	15.303	5	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCH){4|C<4>}	C(CC[5]H)(OC)(O)	129.2465	1.627	2	129.2465	2.647	2	127.6492	15.303	5	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]2)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCH){1|C<3>,1|O<1>}	C(CC[5]H)(OC)(O)	125.6740	0.000	1	125.6740	0.000	1	127.6492	15.303	5	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:O-2:H-1:	C(C[5]C[5]N[5])(CHO)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCH)	C(CC[5]H)(OPd)(H)	C(C[5]C[5]N[5])(CHO)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCH){2|C<3>}	C(CC[5]H)(OPd)(H)	123.6507	0.695	3	123.6507	0.484	3	123.6507	0.484	3	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){1|C<3>,2|H<1>}	C(CC[5]H)(OC)(O)	122.1290	0.863	2	122.1290	0.744	2	122.7773	1.633	3	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5]N[5])(COO)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCH){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]H)(OC)(O)	124.0740	0.000	1	124.0740	0.000	1	122.7773	1.633	3	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO)	C(CC[5]O)(OC)(O)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[3x5]CC)(C[5]C[3x5]H)(CCO){1|C<3>,1|O<2>,2|C<4>}	C(CC[5]O)(OC)(O)	117.8560	0.000	1	117.8560	0.000	1	118.6110	1.140	2	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO)	C(CC[5]O)(OC)(O)	C(C[5]C[5]2)(COO)(O)	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]H)(CCO){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]O)(OC)(O)	119.3660	0.000	1	119.3660	0.000	1	118.6110	1.140	2	123.6060	11.163	20	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:2:4:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:N-2:C-4:	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C(CC[5]H)(NC[6a])(CClFF)	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	C(CC[5]H)(NC[6a])(CClFF)	124.5480	0.000	1	124.5480	0.000	1	124.5480	0.000	1	124.5480	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,5,6]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,5,6]C[5])(CC[6a]H)(H)	C[5](C[5,5,6]C[5,5,6]2C[6a])(C[5]C[6a]C[5])(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5,5,6]C[5])(CC[6a]H)(H)	C[5](C[5,5,6]C[5,5,6]2C[6a])(C[5]C[6a]C[5])(CCH){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.8860	0.000	1	124.8860	0.000	1	124.8860	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCH)	C(CC[5]H)(CC[6]C)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCH){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]H)(CC[6]C)(H)	122.9330	0.000	1	122.9330	0.000	1	122.9330	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5,6]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5,6]C[5,6]2)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5,6]C[5])(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5,6]C[5,6]2)(CCH){6|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	126.0970	0.000	1	126.0970	0.000	1	126.0970	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]H)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	126.1225	0.520	2	126.1225	0.270	2	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH)	C(CC[6a]H)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[6a]H)(CC[5]H)(H)	126.3720	0.000	1	126.3720	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	127.4020	0.000	1	127.4020	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH)	C(CC[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CCH){2|C<3>}	C(CC[6a]2)(CC[5]H)(H)	124.0810	0.000	1	124.0810	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH)	C(CC[5]H)2(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]O)(CCH){4|H<1>}	C(CC[5]H)2(H)	132.0500	0.000	1	132.0500	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<2>,2|C<3>}	C(CC[5]H)(CCH)(H)	125.6007	0.748	3	125.3714	2.043	11	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<3>,2|C<2>}	C(CC[5]H)(CCH)(H)	125.2854	1.652	8	125.3714	2.043	11	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C(CC[6a]H)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,2|H<1>}	C(CC[6a]H)(CC[5]H)(H)	125.0340	0.000	1	125.0340	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]N)(CCH)	C(CC[6a]H)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]N)(CCH){2|H<1>}	C(CC[6a]H)(CC[5]H)(H)	125.8640	0.000	1	125.8640	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(CCH){1|H<1>,5|C<3>}	C(CC[5]H)(CCH)(H)	126.6840	0.000	1	126.6840	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH)	C(CC[6a]O)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH){1|O<1>,2|C<3>}	C(CC[6a]O)(CC[5]H)(H)	125.8270	0.000	1	125.8270	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(CC[5]H)(CCH)(H)	126.3710	0.456	4	126.3710	0.208	4	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(CC[5]H)2(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(CC[5]H)2(H)	125.4110	0.000	1	125.4110	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(CC[5a]C)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(CC[5a]C)(CC[5]H)(H)	125.1050	0.000	1	125.1050	0.000	1	125.9498	2.737	27	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	126.9751	0.473	8	126.9751	0.224	8	126.8195	0.841	13	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Cl)(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Cl)(CCH){4|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	124.3490	0.000	1	124.3490	0.000	1	126.8195	0.841	13	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C(C[5]C[5]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[5]H)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[5]H)(H)	127.1257	0.785	4	127.1257	0.617	4	126.8195	0.841	13	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[5a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C(C[5]C[5]2)(CC[5a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	126.4860	0.547	2	126.4860	0.300	2	126.4860	0.300	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(C[6]C[6]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(C[6]C[6]2)(CC[5]H)(H)	127.9330	1.048	2	127.9330	1.098	2	127.9330	1.098	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){1|H<1>,1|O<2>,2|C<4>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.3190	0.000	1	125.3190	0.000	1	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]N[5]CO)(C[5]C[5]C)(CCH){1|C<3>,1|C<4>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.4640	0.000	1	125.4640	0.000	1	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(C[6a]C[6a,6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(C[6a]C[6a,6a]2)(CC[5]H)(H)	125.5370	0.000	1	125.5370	0.000	1	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.7988	1.555	9	124.9083	2.269	10	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCH){1|O<1>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.8940	0.000	1	124.9083	2.269	10	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	124.9433	0.817	3	125.1773	0.664	4	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6a]H)(H)	C[5](C[5]O[5]CC)(C[5]C[5]S)(CCH){1|O<1>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.8790	0.000	1	125.1773	0.664	4	125.0654	1.447	17	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]O)(C[5]C[5]C)(CCH){3|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	126.2610	0.000	1	126.2610	0.000	1	126.2610	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	125.5674	0.856	5	125.5674	0.732	5	125.7900	0.592	9	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(CC[5]H)2(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(CC[5]H)2(H)	126.2763	0.603	3	126.2763	0.364	3	125.7900	0.592	9	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH)	C(CC[5]H)(CCO)(H)	C(C[5]C[5]N[5])(CCH)(H)	C[5](C[5]C[5,6a]C[5]C)(N[5]C[5,6a]C)(CCH){1|C<4>,3|C<3>}	C(CC[5]H)(CCO)(H)	125.4440	0.000	1	125.4440	0.000	1	125.7900	0.592	9	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[5a]C[5a,6a]C[5a])(CC[5]H)(H)	126.5100	0.000	1	126.5100	0.000	1	126.5995	0.016	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[5a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]H)(H)	126.6890	0.000	1	126.6890	0.000	1	126.5995	0.016	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6]C[6,6a]C[6])(CC[5]H)(H)	124.2970	0.000	1	124.2970	0.000	1	125.3256	2.206	19	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6]C[6]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6]C[6]2)(CC[5]H)(H)	125.3827	1.507	18	125.3827	2.270	18	125.3256	2.206	19	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6a]C[6a,6a]C[6a])(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5]H)(H)	122.6933	0.514	3	122.6933	0.264	3	123.7893	1.676	34	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]N[5])(CC[6a]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	123.8953	1.302	31	123.8953	1.694	31	123.7893	1.676	34	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	129.2790	0.000	1	129.2790	0.000	1	124.7560	9.260	4	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(O)	122.8100	0.000	1	122.8100	0.000	1	124.7560	9.260	4	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	123.7960	0.000	1	123.7960	0.000	1	124.7560	9.260	4	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(O)	123.1390	0.000	1	123.1390	0.000	1	124.7560	9.260	4	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	P[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]P[5])(CC[6a]H)(H)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CCH)	C(C[6a]C[6a,6a]C[6a])(CC[5]H)(H)	C(C[5]C[5]P[5])(CC[6a]H)(H)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CCH){4|C<3>}	C(C[6a]C[6a,6a]C[6a])(CC[5]H)(H)	123.6450	0.000	1	123.6450	0.000	1	124.9693	1.357	3	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	P[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]P[5])(CC[6a]H)(H)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(H)	C(C[5]C[5]P[5])(CC[6a]H)(H)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]H)(CCH){4|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(H)	125.6315	0.288	2	125.6315	0.083	2	124.9693	1.357	3	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:H-1:	S[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]S[5])(CCH)(H)	C[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]S[5])(CCH)(H)	C[5](S[5]C[5,6a]OO)(C[5]C[5,6a]C)(CCH){2|C<3>}	C(CC[5]H)(CCH)(H)	128.1535	1.016	2	128.1535	1.032	2	128.1535	1.032	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5,6]C[5])(CCH)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]H)(CCO){1|O<2>,2|C<3>,4|H<1>}	C(CC[6a]H)(CC[5]O)(H)	118.8250	0.000	1	118.8250	0.000	1	118.8250	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]C)(CCO){1|N<3>,3|C<3>}	C(CC[6a]H)(CC[5]O)(H)	120.3260	0.000	1	120.3260	0.000	1	121.8800	4.830	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C(CC[5]O)(CCC)(H)	C(C[5]C[5]2)(CCH)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C(CC[5]O)(CCC)(H)	123.4340	0.000	1	123.4340	0.000	1	121.8800	4.830	2	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	C(C[5]C[5]2)(CC[6]H)(O)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C(C[6]C[6,6a]N[6])(CC[5]O)(H)	118.4000	0.000	1	118.4000	0.000	1	118.4000	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:1:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	N-3:C-3:O-1:	C(C[5]C[5]2)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO)	C(NC[6a]H)(CC[5]O)(O)	C(C[5]C[5]2)(CNO)(O)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5])(CCO){2|C<4>,5|C<3>}	C(NC[6a]H)(CC[5]O)(O)	121.4690	0.000	1	121.4690	0.000	1	121.4690	0.000	1	125.1220	3.749	143	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:2:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(OC)	C(C[5]C[5]N[5])(CC[6a]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5]H)(OC)	131.2507	0.548	3	131.2507	0.300	3	131.2507	0.300	3	131.2507	0.300	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)(COO)2	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(COO)2	128.1350	0.000	1	128.1350	0.000	1	128.2980	0.053	2	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(CCH)	C(CC[5a]H)(CC[6a]O)(CC[5]H)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]O)(CCH){2|C<3>,4|H<1>}	C(CC[5a]H)(CC[6a]O)(CC[5]H)	128.4610	0.000	1	128.4610	0.000	1	128.2980	0.053	2	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:C-3:	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(CCH)	C(C[5]C[5]2)(CC[6a]C)(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCH){1|C<3>,2|C<2>}	C(C[6a]C[6a]2)(CC[5]H)(CCH)	127.1900	0.000	1	127.1900	0.000	1	127.1900	0.000	1	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C[6a]-3:C-3:	C(C[5]C[5]2)(CC[6a]2)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(CCH)	C(C[6a]C[6a]2)2(CC[5]H)	C(C[5]C[5]2)(CC[6a]2)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]C)(CCH){2|C<3>}	C(C[6a]C[6a]2)2(CC[5]H)	130.3090	0.000	1	130.3090	0.000	1	130.3090	0.000	1	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-3:C-3:C-3:	C(C[5]C[5]N[5])(CC[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C(C[5]C[5]N[5])(CC[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){4|H<1>}	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	128.2552	0.789	4	128.2552	0.623	4	128.2552	0.623	4	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:N-3:	C(C[5]C[5]N[5])(CC[6a]N)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH)	C(C[6a]C[6a]2)(CC[5]H)(NCuC)	C(C[5]C[5]N[5])(CC[6a]N)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]H)(NCuC)	125.8530	0.000	1	125.8530	0.000	1	125.8530	0.000	1	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:3:	C[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-3:	C[5]-3:C-3:C-3:	C(C[5]C[5]2)(CC[5]C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO)	C(C[5]S[5]2)(CC[5]O)(CCO)	C(C[5]C[5]2)(CC[5]C)(O)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]C)(CCO){1|H<1>,3|C<3>}	C(C[5]S[5]2)(CC[5]O)(CCO)	122.8370	0.000	1	122.8370	0.000	1	122.8370	0.000	1	127.5806	4.206	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)2(CH3)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)2(CH3)	132.3390	0.000	1	132.3390	0.000	1	128.8320	9.384	3	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(CC[6a]H)(CC[5]H)(CH3)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){2|C<3>,2|H<1>}	C(CC[6a]H)(CC[5]H)(CH3)	127.0785	0.565	2	127.0785	0.319	2	128.8320	9.384	3	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH)	C(CC[5]H)2(CH3)	C(C[5]C[5]N[5])(CCC)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(CC[5]H)2(CH3)	123.7380	0.000	1	123.7380	0.000	1	123.7380	0.000	1	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:N-3:C-4:	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH)	C(CC[5]H)(NCuC)(CH3)	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH){4|H<1>}	C(CC[5]H)(NCuC)(CH3)	126.3120	0.000	1	126.3120	0.000	1	126.3120	0.000	1	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	C(CC[5]O)(CC[6]H)(CH3)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,2|C<4>,4|C<3>}	C(CC[5]O)(CC[6]H)(CH3)	115.4055	1.034	2	115.5100	0.568	3	115.5100	0.568	3	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:3:4:	C[5]-3:C-3:O-1:	C[5,6]-4:C[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO)	C(CC[5]O)(CC[6]H)(CH3)	C(C[5]C[5,6]C[5])(CCC)(O)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C[6])(CCO){1|H<1>,1|O<1>,3|C<3>,3|C<4>}	C(CC[5]O)(CC[6]H)(CH3)	115.7190	0.000	1	115.5100	0.568	3	115.5100	0.568	3	122.8845	43.093	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(CCH)	C(CC[5]H)(CH3)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(CCH){1|H<1>,1|O<1>,1|O<2>}	C(CC[5]H)(CH3)(H)	125.7790	0.000	1	125.7790	0.000	1	130.6890	18.093	3	127.5466	28.136	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH)	C(CC[5]H)(CC3)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCH){1|O<1>,2|C<3>}	C(CC[5]H)(CC3)(H)	133.2550	0.000	1	133.2550	0.000	1	130.6890	18.093	3	127.5466	28.136	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)(CCHH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCH){1|S<4>,2|H<1>}	C(CC[5]H)(CCHH)(H)	133.0330	0.000	1	133.0330	0.000	1	130.6890	18.093	3	127.5466	28.136	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH)	C(CC[5]H)(CH3)(O)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]H)(CCH){2|C<3>}	C(CC[5]H)(CH3)(O)	123.9050	0.000	1	123.9050	0.000	1	122.8330	2.298	2	127.5466	28.136	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)	C(CC[5]H)(CCl3)(O)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH){1|O<1>,2|H<1>}	C(CC[5]H)(CCl3)(O)	121.7610	0.000	1	121.7610	0.000	1	122.8330	2.298	2	127.5466	28.136	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:2:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:N-2:	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH)	C(CC[5]H)(CH3)(NCu)	C(C[5]C[5]N[5])(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]Cu)(CCH){4|H<1>}	C(CC[5]H)(CH3)(NCu)	125.8090	1.008	4	125.8090	1.015	4	125.8090	1.015	4	125.0525	2.011	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:2:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C-3:C-4:O-2:	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH)	C(CC[5]H)(CF3)(ONi)	C(C[5]C[5]N[5])(CCO)(H)	C[5](C[5]N[5]CC)(N[5]C[5]Ni)(CCH){1|O<1>,2|C<4>}	C(CC[5]H)(CF3)(ONi)	123.5395	0.374	2	123.5395	0.140	2	123.5395	0.140	2	125.0525	2.011	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH)	C(CC[5]H)(CH3)(CCO)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCH){1|C<4>,3|H<1>}	C(CC[5]H)(CH3)(CCO)	124.7710	0.000	1	124.7710	0.000	1	127.5215	15.131	2	125.0800	25.448	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:3:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)	C(CC[5]H)(CH3)(CHH)	C(C[5]C[5]2)(CCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH){1|C<4>,1|H<1>}	C(CC[5]H)(CH3)(CHH)	130.2720	0.000	1	130.2720	0.000	1	127.5215	15.131	2	125.0800	25.448	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	3:4:3:	C[5]-3:C-3:O-1:	C[5,5]-4:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5,5]C[5])(CCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO)	C(CC[5]O)(CH3)(CCH)	C(C[5]C[5,5]C[5])(CCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5]O)(CH3)(CCH)	120.1970	0.000	1	120.1970	0.000	1	120.1970	0.000	1	125.0800	25.448	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	4:3:1:	C[5]-3:C-3:H-1:	C[4,5]-4:N[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[4,5]N[5])(CCH)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH)	C(CC[5a]CC)(CC[5]H)(H)	C(C[5]C[4,5]N[5])(CCH)(H)	C[5](C[4,5]C[5,6a]C[4]N[4])(N[5]C[5,6a]H)(CCH){2|H<1>,4|C<3>}	C(CC[5a]CC)(CC[5]H)(H)	128.3210	0.000	1	128.3210	0.000	1	128.3210	0.000	1	128.0915	7.591	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[6]-4:C-3:H-1:	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCH)	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	C(C[5]C[5]2)(CC[6]H)(H)	C[5](C[5]O[5]HH)(C[5]C[5]H)(CCH){1|O<1>}	C(C[6]C[6,6]C[6]C)(CC[5]H)(H)	124.3700	0.000	1	124.3700	0.000	1	124.3700	0.000	1	128.0915	7.591	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:3:3:	4:3:1:	C[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C-3:O-1:	C(C[5]C[5]N[5])(CC[5]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH)	C(C[5]C[5]2Fe)(CC[5]H)(O)	C(C[5]C[5]N[5])(CC[5]O)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCH){2|C<3>}	C(C[5]C[5]2Fe)(CC[5]H)(O)	129.8375	1.665	2	129.8375	2.773	2	129.8375	2.773	2	128.0915	7.591	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:1:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:H-1:O-1:	C(C[5]C[5,6]C[5])(CHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH)	C(CC[5]H)(H)(O)	C(C[5]C[5,6]C[5])(CHO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]CO)(CCH){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]H)(H)(O)	126.3670	0.960	2	126.3670	0.922	2	126.3670	0.922	2	126.3670	0.922	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCH){2|C<4>,2|H<1>,2|O<2>}	C(CC[5]H)(OC)(O)	125.7730	0.000	1	125.7730	0.000	1	124.4105	3.713	2	126.5808	9.177	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[6a])(C[5]C[5]HH)(CCH){1|N<3>,2|H<1>,5|C<3>}	C(CC[5]H)(OC)(O)	123.0480	0.000	1	123.0480	0.000	1	124.4105	3.713	2	126.5808	9.177	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCH){2|C<4>,5|H<1>}	C(CC[5]H)(OC)(O)	124.8020	0.000	1	124.8020	0.000	1	128.0277	8.647	3	126.5808	9.177	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:2:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCH)	C(CC[5]H)(OC)(O)	C(C[5]C[5,6]C[5])(COO)(H)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCH){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]H)(OC)(O)	129.6405	1.299	2	129.6405	1.687	2	128.0277	8.647	3	126.5808	9.177	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5,6]C[6]2)(C[5]C[5,6]CH)(CCH){2|C<4>,2|H<1>,2|N<3>,2|O<1>}	C(CC[5]H)(CCH)(H)	123.1710	0.000	1	123.1710	0.000	1	123.3525	0.066	2	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(H)	C[5](C[5,6]C[5]O[6]2)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	123.5340	0.000	1	123.5340	0.000	1	123.3525	0.066	2	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH)	C(CC[5]H)(CCH)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCH){2|C<3>,2|H<1>}	C(CC[5]H)(CCH)(H)	123.1500	0.000	1	123.1500	0.000	1	126.9392	13.489	5	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH)	C(CC[5]H)(CClC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCH){1|C<4>,1|O<1>}	C(CC[5]H)(CClC)(H)	125.9120	0.000	1	125.9120	0.000	1	126.9392	13.489	5	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH)	C(CC[5]H)(CHN)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCH){2|H<1>}	C(CC[5]H)(CHN)(H)	132.8910	0.000	1	132.8910	0.000	1	126.9392	13.489	5	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH)	C(CC[5]H)(CBrC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(CCH){1|O<1>,1|S<4>,2|C<3>}	C(CC[5]H)(CBrC)(H)	127.4840	0.000	1	127.4840	0.000	1	126.9392	13.489	5	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	3:3:1:	C[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH)	C(CC[5]H)(CClC)(H)	C(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(CCH){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]H)(CClC)(H)	125.2590	0.000	1	125.2590	0.000	1	126.9392	13.489	5	125.9144	12.067	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:1:	4:4:3:	4:3:3:	C[5]-3:C-3:H-1:	C[5,6]-4:Si[5]-4:C-3:	C-4:C-3:C-3:	C(C[5]C[5,6]Si[5])(CCC)(H)	C[5](C[5,6]C[5]C[6]2)(Si[5]O[5]CC)(CCH)	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5]C[5,6]Si[5])(CCC)(H)	C[5](C[5,6]C[5]C[6]2)(Si[5]O[5]CC)(CCH){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C(CC[5,6]HH)(CC[5]H)(CHH)	132.4850	0.000	1	132.4850	0.000	1	132.4850	0.000	1	132.4850	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:2:2:	C[5]-3:C-3:C-2:	N[5]-2:N[5]-2:C-3:	C-3:C-2:C-2:	C(C[5]N[5]2)(CCC)(CN)	C[5](N[5]N[5])2(CCC)	C(CC[5]C)(CN)2	C(C[5]N[5]2)(CCC)(CN)	C[5](N[5]N[5])2(CCC){2|Mo<8>}	C(CC[5]C)(CN)2	124.8270	0.899	2	124.8270	0.809	2	124.8270	0.809	2	124.8270	0.809	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:1:	C[5]-3:C-3:C-2:	O[5]-2:S[5]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C[5](O[5]C[5])(S[5]C[5])(CCC)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	C(C[5]O[5]S[5])(CC[5a]O)(CN)	C[5](O[5]C[5])(S[5]C[5])(CCC){1|C<3>,1|C<4>}	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(O)	118.4440	0.000	1	118.4440	0.000	1	118.4440	0.000	1	120.0096	1.928	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:1:	C[5]-3:C-3:N-2:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)(NN)	C[5](S[5]C[5])2(CCN)	C(C[6a]C[6a]2)(CC[5]N)(O)	C(C[5]S[5]2)(CC[6a]O)(NN)	C[5](S[5]C[5])2(CCN){4|H<1>}	C(C[6a]C[6a]2)(CC[5]N)(O)	121.0300	0.000	1	121.0300	0.000	1	121.0300	0.000	1	120.0096	1.928	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-2:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5]S[5])(CCH)(ONi)	C[5](C[5]C[5])(S[5]C[5])(CCO)	C(CC[5]O)(CCO)(H)	C(C[5]C[5]S[5])(CCH)(ONi)	C[5](C[5]C[5])(S[5]C[5])(CCO){2|H<1>}	C(CC[5]O)(CCO)(H)	119.3010	0.000	1	119.3010	0.000	1	119.3010	0.000	1	120.0096	1.928	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:1:	C[5]-3:C-3:O-2:	S[5]-2:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]S[5]2)(CCH)(ONi)	C[5](S[5]C[5])2(CCO)	C(CC[5]O)(CCO)(H)	C(C[5]S[5]2)(CCH)(ONi)	C[5](S[5]C[5])2(CCO){2|H<1>}	C(CC[5]O)(CCO)(H)	119.4260	0.000	1	119.4260	0.000	1	119.4260	0.000	1	120.0096	1.928	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:1:	C[5]-3:C-3:S-2:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)(SC)	C[5](S[5]C[5])2(CCS)	C(C[6a]C[6a]2)(CC[5]S)(O)	C(C[5]S[5]2)(CC[6a]O)(SC)	C[5](S[5]C[5])2(CCS){4|H<1>}	C(C[6a]C[6a]2)(CC[5]S)(O)	121.8470	0.000	1	121.8470	0.000	1	121.8470	0.000	1	120.0096	1.928	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:2:	C[5]-3:C-3:S-2:	S[5]-2:S[5]-2:C-3:	C[5]-3:C-3:S-2:	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C[5](S[5]C[5])2(CCS)	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C(C[5]S[5]2)(CC[5]S)(SC[5a])	C[5](S[5]C[5])2(CCS){2|S<2>}	C(C[5]S[5]2)(CC[5]S)(SC[5a])	123.1120	0.752	2	123.1120	0.566	2	123.1120	0.566	2	123.1120	0.566	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	2:2:3:	3:3:3:	C[5]-3:C-3:C-2:	S[5]-2:S[5]-2:C-3:	C[6]-3:C-3:C-3:	C(C[5]S[5]2)(CC[6]C)(CN)	C[5](S[5]C[5])2(CCC)	C(C[6]C[6]2)(CC[5]C)(CCC)	C(C[5]S[5]2)(CC[6]C)(CN)	C[5](S[5]C[5])2(CCC){2|H<1>}	C(C[6]C[6]2)(CC[5]C)(CCC)	127.0190	0.000	1	127.0190	0.000	1	127.0190	0.000	1	127.0190	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:2:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[5]H)(S[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[5]H)(S[5]C[5])(CCC){4|H<1>}	C(CC[5]C)(OC)(O)	120.3020	0.000	1	120.3020	0.000	1	119.5957	0.432	3	119.5957	0.432	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:2:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]S[5])(COO)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]C)(OC)(O)	119.2425	0.339	2	119.2425	0.115	2	119.5957	0.432	3	119.5957	0.432	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-3:O-1:	C(C[5]N[5]S[5])(CNO)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	C(CC[5]C)(NCH)(O)	C(C[5]N[5]S[5])(CNO)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(NCH)(O)	121.2770	0.000	1	121.2770	0.000	1	121.2770	0.000	1	120.9787	18.785	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C-3:N-3:S-1:	C(C[5]N[5]S[5])(CNS)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	C(CC[5]C)(NHH)(S)	C(C[5]N[5]S[5])(CNS)(CN)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(NHH)(S)	125.1560	0.000	1	125.1560	0.000	1	125.1560	0.000	1	120.9787	18.785	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:1:	C[5]-3:C-3:C-2:	N[5]-3:S[5]-2:C-3:	C[5a]-3:C-3:O-1:	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	C(C[5]N[5]S[5])(CC[5a]O)(CN)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){1|C<4>,3|C<3>}	C(C[5a]C[5a]O[5a])(CC[5]C)(O)	116.5030	0.000	1	116.5030	0.000	1	116.5030	0.000	1	120.9787	18.785	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:2:	C[5]-3:C-3:C-2:	C[5]-3:N[5]-2:C-3:	C[5]-3:C-3:C-2:	C(C[5]C[5]N[5])(CC[5]C)(CN)	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5]C)(CN)	C(C[5]C[5]N[5])(CC[5]C)(CN)	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(CC[5]C)(CN)	126.5065	1.793	2	126.5065	3.213	2	126.5065	3.213	2	126.1650	1.956	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:2:	C[5]-3:C-3:C-2:	C[5]-3:O[5]-2:C-3:	C[5]-3:C-3:C-2:	C(C[5]C[5]O[5])(CC[5]C)(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CCC)	C(C[5]N[5]2)(CC[5]C)(CN)	C(C[5]C[5]O[5])(CC[5]C)(CN)	C[5](C[5]C[5]Cl)(O[5]C[5])(CCC){1|Cl<1>,1|O<1>}	C(C[5]N[5]2)(CC[5]C)(CN)	125.4820	0.000	1	125.4820	0.000	1	125.4820	0.000	1	126.1650	1.956	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:2:3:	3:3:3:	C[5]-3:C-3:N-2:	C[5,6a]-3:N[5]-2:C-3:	C[5]-3:C-3:N-3:	C(C[5]C[5,6a]N[5])(CC[5]N)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN)	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	C(C[5]C[5,6a]N[5])(CC[5]N)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN){1|H<1>,2|C<3>}	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:1:1:	C[5]-3:C-3:N-2:	C[5]-3:N[5]-3:C-3:	C-3:O-1:O-1:	C(C[5]C[5]N[5])(COO)(NO)	C[5](C[5]S[5]H)(N[5]C[5]H)(CCN)	C(CC[5]N)(O)2	C(C[5]C[5]N[5])(COO)(NO)	C[5](C[5]S[5]H)(N[5]C[5]H)(CCN){1|N<3>}	C(CC[5]N)(O)2	118.4150	0.000	1	118.4150	0.000	1	118.4150	0.000	1	118.4150	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(OC)(O)	125.4960	0.000	1	125.4960	0.000	1	124.7250	1.189	2	122.8922	5.051	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]2)(COO)(CN)	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(OC)(O)	123.9540	0.000	1	123.9540	0.000	1	124.7250	1.189	2	122.8922	5.051	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]2)(COO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(CC[5]C)(OC)(O)	120.5460	0.000	1	120.5460	0.000	1	120.5460	0.000	1	122.8922	5.051	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:2:1:	C[5]-3:C-3:N-2:	N[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]N[5]2)(COO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN)	C(CC[5]N)(OC)(O)	C(C[5]N[5]2)(COO)(NN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCN){2|H<1>}	C(CC[5]N)(OC)(O)	121.5730	0.000	1	121.5730	0.000	1	121.5730	0.000	1	122.8922	5.051	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]C)(O)	122.1220	0.000	1	122.1220	0.000	1	122.7540	0.799	2	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]C[5,6a]C[5])(CC[6a]O)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]C)(O)	123.3860	0.000	1	123.3860	0.000	1	122.7540	0.799	2	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]N[5]2)(CC[6a]O)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(O)	120.3410	0.000	1	120.3410	0.000	1	120.3410	0.000	1	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	N-3:C-3:O-1:	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC)	C(NC[6a]H)(CC[5]C)(O)	C(C[5]N[5]2)(CNO)(CN)	C[5](N[5]C[5]C)(N[5]C[5]H)(CCC){4|H<1>}	C(NC[6a]H)(CC[5]C)(O)	120.3510	0.000	1	120.3510	0.000	1	120.3510	0.000	1	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5,6]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CCH)(OC)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CCO)	C(CC[5]O)(CCH)(H)	C(C[5]C[5,6]C[5])(CCH)(OC)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]C)(CCO){2|C<4>,3|H<1>}	C(CC[5]O)(CCH)(H)	127.7790	0.000	1	127.7790	0.000	1	127.7790	0.000	1	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCH)(OC)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCO)	C(CC[5]O)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCH)(OC)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[5]C)(CCO){1|H<1>,3|C<3>}	C(CC[5]O)(CCH)(H)	127.5900	0.000	1	127.5900	0.000	1	127.5900	0.000	1	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCO)	C(CC[5]O)(CCH)(H)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5,6a]C)(C[5]C[5,6a]H)(CCO){2|C<3>}	C(CC[5]O)(CCH)(H)	128.3505	0.327	2	128.3505	0.107	2	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]O)2(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]O)2(CCO){2|O<2>}	C(CC[6a]H)(CC[5]O)(H)	123.7620	0.000	1	123.7620	0.000	1	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO)	C(CC[5]O)(CCH)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)(C[5]N[5]O)(CCO){1|H<1>,2|C<4>}	C(CC[5]O)(CCH)(H)	123.1740	0.000	1	123.1740	0.000	1	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO){1|C<3>,1|O<2>,2|C<4>}	C(CC[6a]H)(CC[5]O)(H)	123.6980	0.000	1	124.3595	0.875	2	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[5]O)2(CCO){2|O<2>}	C(CC[6a]H)(CC[5]O)(H)	125.0210	0.000	1	124.3595	0.875	2	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO)	C(CC[5]O)(CCN)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO){1|C<3>}	C(CC[5]O)(CCN)(H)	126.1730	0.280	2	126.1730	0.078	2	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]N[5]C)(C[5]N[5]O)(CCO){1|C<3>}	C(CC[6a]H)(CC[5]O)(H)	125.7098	0.273	6	125.7098	0.075	6	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(ORu)	C[5](C[5]C[5,6a]O)2(CCO)	C(CC[5]O)(CCO)(H)	C(C[5]C[5]2)(CCH)(ORu)	C[5](C[5]C[5,6a]O)2(CCO){2|C<3>}	C(CC[5]O)(CCO)(H)	114.6290	0.000	1	114.6290	0.000	1	124.9060	10.198	15	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:1:	C[5]-3:C-3:S-2:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C[5](N[5]C[5]H)2(CCS)	C(C[6a]C[6a]2)(CC[5]S)(O)	C(C[5]N[5]2)(CC[6a]O)(SC[6a])	C[5](N[5]C[5]H)2(CCS){4|H<1>}	C(C[6a]C[6a]2)(CC[5]S)(O)	120.6860	0.000	1	120.6860	0.000	1	120.6860	0.000	1	124.3566	10.526	22	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:2:	C[5]-3:C-3:C-2:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-3:C-2:	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC)	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]C)(CCC){1|H<1>,2|C<3>,2|O<1>}	C(C[5]C[5,6a]C[5])(CC[5]C)(CN)	125.8135	0.893	2	125.8135	0.798	2	125.8135	0.798	2	124.4647	5.857	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:3:3:	3:3:2:	C[5]-3:C-3:C-2:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:C-2:	C(C[5]N[5]2)(CC[5]C)(CN)	C[5](N[5]C[6a]C[5])2(CCC)	C(C[5]C[5]O[5])(CC[5]C)(CN)	C(C[5]N[5]2)(CC[5]C)(CN)	C[5](N[5]C[6a]C[5])2(CCC){2|H<1>,4|C<3>}	C(C[5]C[5]O[5])(CC[5]C)(CN)	121.7670	0.000	1	121.7670	0.000	1	121.7670	0.000	1	124.4647	5.857	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	3:4:3:	3:2:1:	C[5]-3:C-3:O-2:	N[5,5]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO)	C(CC[5]O)(OC)(O)	C(C[5]N[5,5]C[5])(COO)(OSi)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCO){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]O)(OC)(O)	125.9390	0.037	2	125.9390	0.001	2	125.9390	0.001	2	125.9390	0.001	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:1:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(H)(O)	C(C[5]C[5]N[5])(CHO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(H)(O)	121.1480	0.000	1	121.1480	0.000	1	121.1480	0.000	1	121.1480	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:2:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]N[5])(COO)(CN)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCC){1|C<3>,3|H<1>}	C(CC[5]C)(OC)(O)	121.4340	0.000	1	121.4340	0.000	1	121.4340	0.000	1	121.4340	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:3:1:	C[5]-3:C-3:C-2:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(CC[5]C)(CHH)(H)	C(C[5]C[5]2)(CCH)(CC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(CHH)(H)	124.9880	0.000	1	124.9880	0.000	1	124.9880	0.000	1	125.4448	6.460	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:3:1:	C[5]-3:C-3:C-2:	C[5]-4:N[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(NHH)(O)	C(C[5]C[5]N[5])(CNO)(CN)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(NHH)(O)	121.2070	0.000	1	121.2070	0.000	1	121.2070	0.000	1	125.4448	6.460	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO)	C(CC[5]O)(CCC)(H)	C(C[5]C[5]2)(CCH)(OC)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCO){4|H<1>}	C(CC[5]O)(CCC)(H)	127.4770	0.000	1	127.4770	0.000	1	127.0097	0.164	3	125.4448	6.460	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:3:3:	3:3:1:	C[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO)	C(CC[6a]H)(CC[5]O)(H)	C(C[5]C[5]2)(CCH)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCO){3|C<3>,3|H<1>}	C(CC[6a]H)(CC[5]O)(H)	126.7760	0.000	2	126.7760	0.000	2	127.0097	0.164	3	125.4448	6.460	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:2:	4:4:3:	4:3:1:	C[5]-3:C-3:O-2:	C[5,6,6]-4:C[5]-4:C-3:	C-4:C-3:O-1:	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO)	C(CC[6]HH)(CC[5]O)(O)	C(C[5]C[5,6,6]C[5])(CCO)(OH)	C[5](C[5,6,6]C[6,6]N[5,6]C[6])(C[5]C[5]HH)(CCO){1|O<2>,4|C<4>,4|H<1>}	C(CC[6]HH)(CC[5]O)(O)	129.5990	0.000	1	129.5990	0.000	1	129.5990	0.000	1	129.5990	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:2:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]S[5]2)(COO)2	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(OC)(O)	C(C[5]S[5]2)(COO)2	C[5](S[5]C[5])2(CCC){4|H<1>}	C(CC[5]C)(OC)(O)	119.4615	0.375	2	119.4615	0.141	2	119.4615	0.141	2	119.4615	0.141	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]S[5]2)(CC[6a]O)(CCH)	C[5](S[5]C[5])2(CCC)	C(CC[6a]2)(CC[5]C)(H)	C(C[5]S[5]2)(CC[6a]O)(CCH)	C[5](S[5]C[5])2(CCC){2|H<1>}	C(CC[6a]2)(CC[5]C)(H)	118.0130	0.000	1	118.0130	0.000	1	118.0130	0.000	1	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C-3:C-3:O-1:	C(C[5]S[5]2)(CCO)2	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(CCH)(O)	C(C[5]S[5]2)(CCO)2	C[5](S[5]C[5])2(CCC){4|H<1>}	C(CC[5]C)(CCH)(O)	118.7035	0.486	2	118.7035	0.236	2	118.7035	0.236	2	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C[5]-3:C-3:O-1:	C(C[5]S[5]2)(CC[5]O)(CCO)	C[5](S[5]C[5])2(CCC)	C(C[5]C[5]2)(CC[5]C)(O)	C(C[5]S[5]2)(CC[5]O)(CCO)	C[5](S[5]C[5])2(CCC){4|H<1>}	C(C[5]C[5]2)(CC[5]C)(O)	118.4530	0.000	1	118.4530	0.000	1	118.4530	0.000	1	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)(CCH)	C[5](S[5]C[5])2(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]S[5]2)(CC[6a]O)(CCH)	C[5](S[5]C[5])2(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(O)	119.9050	0.000	1	119.9050	0.000	1	118.9187	0.730	3	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)(CCO)	C[5](S[5]C[5])2(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]S[5]2)(CC[6a]O)(CCO)	C[5](S[5]C[5])2(CCC){4|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(O)	118.4470	0.000	1	118.4470	0.000	1	118.9187	0.730	3	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]S[5]2)(CC[6a]O)2	C[5](S[5]C[5])2(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]S[5]2)(CC[6a]O)2	C[5](S[5]C[5])2(CCC){2|C<4>}	C(C[6a]C[6a]2)(CC[5]C)(O)	118.4040	0.000	1	118.4040	0.000	1	118.9187	0.730	3	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]S[5]2)(CC[6a]O)	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[6a]C[6a]2)(C[5]S[5]2)(CC[6a]O)	C[5](S[5]C[5])2(CC[6a]C){4|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	119.8030	0.000	1	119.8030	0.000	1	119.8030	0.000	1	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:1:	N[5a]-3:C[5]-3:C-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	C[5](S[5]C[5])2(CN[5a]C)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	C(N[5a]C[5a]N[5a])(C[5]S[5]2)(CC[6a]O)	C[5](S[5]C[5])2(CN[5a]C){4|H<1>}	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	122.4600	0.000	1	122.4600	0.000	1	122.4600	0.000	1	119.2102	1.923	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C-3:C[5]-3:C[6]-3:	S[5]-2:S[5]-2:C-3:	C-3:C[5]-3:C[6]-3:	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[5](S[5]C[5])2(CC[6]C)	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	C[5](S[5]C[5])2(CC[6]C){2|C<4>}	C(CC[5]C[6])(C[5]S[5]2)(C[6]C[6]2)	115.5985	1.935	2	115.5985	3.746	2	115.5985	3.746	2	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C[5]-3:C-3:N-3:	N[5]-2:N[5]-2:C-3:	C-3:N-3:N-3:	C(C[5]N[5]2)(CNN)(NOO)	C[5](N[5]N[5])2(CCN)	C(CC[5]N)(NHH)2	C(C[5]N[5]2)(CNN)(NOO)	C[5](N[5]N[5])2(CCN)	C(CC[5]N)(NHH)2	120.5312	0.921	5	120.5312	0.847	5	120.5312	0.847	5	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C[6a]-3:C-3:C[5]-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:C[5]-3:	C(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(C[5]S[5]2)	C(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C){2|S<2>}	C(C[6a]C[6a,6a]C[6a])(CC[6a]C[5])(C[5]S[5]2)	124.1235	0.067	2	124.1235	0.005	2	120.0802	14.587	11	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C[6a]-3:C-3:C[5]-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:C[5]-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C){1|C<4>,1|S<2>}	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	123.7045	0.996	2	119.1817	13.238	9	120.0802	14.587	11	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C[6a]-3:C-3:C[5]-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:C[5]-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C){2|C<4>}	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	116.1573	1.405	3	119.1817	13.238	9	120.0802	14.587	11	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:3:3:	C[6a]-3:C-3:C[5]-3:	S[5]-2:S[5]-2:C-3:	C[6a]-3:C-3:C[5]-3:	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	C[5](S[5]C[5])2(CC[6a]C){2|S<2>}	C(C[6a]C[6a]2)(CC[6a]C[5])(C[5]S[5]2)	119.1885	3.297	4	119.1817	13.238	9	120.0802	14.587	11	119.7075	11.276	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:4:1:	C[5]-3:C-3:C-3:	N[5]-2:S[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]N[5]S[5])(CCO)2	C[5](N[5]C[5])(S[5]S[5])(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]N[5]S[5])(CCO)2	C[5](N[5]C[5])(S[5]S[5])(CCC){1|N<3>}	C(CC[5]C)(CH3)(O)	119.2190	6.305	2	119.2190	39.748	2	119.2190	39.748	2	119.4543	15.786	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:4:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]S[5]2)(CC[5]O)(CCO)	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(CCHH)(O)	C(C[5]S[5]2)(CC[5]O)(CCO)	C[5](S[5]C[5])2(CCC){4|H<1>}	C(CC[5]C)(CCHH)(O)	119.1490	0.000	1	119.1490	0.000	1	119.7165	0.644	2	119.4543	15.786	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:4:1:	C[5]-3:C-3:C-3:	S[5]-2:S[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]S[5]2)(CC[6a]O)(CCO)	C[5](S[5]C[5])2(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]S[5]2)(CC[6a]O)(CCO)	C[5](S[5]C[5])2(CCC){4|H<1>}	C(CC[5]C)(CH3)(O)	120.2840	0.000	1	120.2840	0.000	1	119.7165	0.644	2	119.4543	15.786	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:2:3:	3:4:1:	C[5]-3:C-3:C-3:	Se[5]-2:N[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]Se[5]N[5])(CCO)2	C[5](Se[5]S[5])(N[5]C[5])(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]Se[5]N[5])(CCO)2	C[5](Se[5]S[5])(N[5]C[5])(CCC){1|N<3>}	C(CC[5]C)(CH3)(O)	119.4275	6.188	2	119.4275	38.290	2	119.4275	38.290	2	119.4543	15.786	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	2:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	Se[5]-2:C[5]-3:C-3:	C-3:N-3:S-1:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CNS)	C[5](Se[5]Se[5])(C[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(NC[6a]H)(S)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CNS)	C[5](Se[5]Se[5])(C[5]C[5]H)(CC[6a]C){1|C<3>}	C(CC[6a]C[5])(NC[6a]H)(S)	120.8070	0.472	2	120.8070	0.223	2	120.8070	0.223	2	120.8070	0.223	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:1:1:	C[5]-3:C-3:C-3:	N[5]-3:S[5]-2:C-3:	C-3:H-1:O-1:	C(C[5]N[5]S[5])(CHO)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC)	C(CC[5]C)(H)(O)	C(C[5]N[5]S[5])(CHO)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(H)(O)	120.4750	0.044	2	120.4750	0.002	2	120.4750	0.002	2	121.0950	0.938	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:1:1:	C[5]-3:C[6a]-3:C-3:	C[5]-3:O[5]-2:C-3:	C-3:O-1:O-1:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C[5](C[5]O[5]C)(O[5]C[5])(CC[6a]C)	C(CC[6a]C[5])(O)2	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C[5](C[5]O[5]C)(O[5]C[5])(CC[6a]C){2|H<1>}	C(CC[6a]C[5])(O)2	121.7150	1.129	2	121.7150	1.274	2	121.7150	1.274	2	121.0950	0.938	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]O[5])(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]O[5])(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]C)(OC)(O)	121.9640	2.657	2	121.9640	7.061	2	121.9640	7.061	2	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(CCO)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]O[5])(CCO)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]C)(OC)(O)	121.0330	0.000	1	121.0330	0.000	1	121.0330	0.000	1	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:C-3:C-3:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]N[5]S[5])(CC[5]C)(COO)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]S[5])(CC[5]C)(COO)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(OC)(O)	116.1290	0.402	2	116.1290	0.161	2	118.4740	9.425	4	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:C-3:C-3:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]N[5]S[5])(COO)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]S[5])(COO)2	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCC){2|C<3>,4|H<1>}	C(CC[5]C)(OC)(O)	120.8190	2.473	2	120.8190	6.118	2	118.4740	9.425	4	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5]-3:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C[5](C[5]O[5]C)(O[5]C[5])(CC[6a]C)	C(CC[6a]C[5])(OH)(O)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(COO)	C[5](C[5]O[5]C)(O[5]C[5])(CC[6a]C){2|H<1>}	C(CC[6a]C[5])(OH)(O)	120.6060	1.065	2	120.6060	1.134	2	120.6060	1.134	2	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:1:	C[5]-3:N[6]-3:C-3:	C[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C)	C(CC[5]N[6])(OC)(O)	C(C[5]C[5]S[5])(N[6]C[6]2)(COO)	C[5](C[5]N[5,6a]C)(S[5]C[5,6a])(CN[6]C){2|C<3>}	C(CC[5]N[6])(OC)(O)	119.1830	0.000	1	119.1830	0.000	1	119.1830	0.000	1	119.9252	6.213	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:2:2:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-2:C-3:	C-3:C-2:C-2:	C(C[5]C[5]N[5])2(CCC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C)	C(CC[5]2)(CN)2	C(C[5]C[5]N[5])2(CCC)	C[5](C[5]C[5]H)(N[5]C[5])(CC[5]C){1|C<3>,1|H<1>}	C(CC[5]2)(CN)2	119.3445	1.042	4	119.3445	1.085	4	119.3445	1.085	4	119.3445	1.085	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5]-3:N[5]-2:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]C){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	119.6620	0.000	1	119.6620	0.000	1	119.6620	0.000	1	119.7720	1.530	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5]-3:O[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6a]C){1|H<1>,2|C<4>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	118.9360	0.059	2	118.9360	0.004	2	118.9360	0.004	2	119.7720	1.530	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:1:	N[5a]-3:C[5]-3:C-3:	N[5]-3:S[5]-2:C-3:	C[6a]-3:C-3:O-1:	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C)	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	C(N[5a]C[5a]N[5a])(C[5]N[5]S[5])(CC[6a]O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CN[5a]C){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CN[5a]C[5])(O)	121.5540	0.000	1	121.5540	0.000	1	121.5540	0.000	1	119.7720	1.530	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:2:	C[5]-3:C-3:N-3:	C[5,6a]-3:N[5]-2:C-3:	C[5]-3:C-3:N-2:	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN)	C(C[5]C[5,6a]N[5])(CC[5]N)(NC)	C(C[5]C[5,6a]N[5])(CC[5]N)(NCC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]N[5])(CCN){1|H<1>,2|C<3>}	C(C[5]C[5,6a]N[5])(CC[5]N)(NC)	114.4680	0.000	1	114.4680	0.000	1	114.4680	0.000	1	117.7685	21.787	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:2:	C[5]-3:C[6a]-3:C-3:	C[5]-3:Se[5]-2:C-3:	C-3:C-3:C-2:	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCC)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]C)	C(CC[6a]C[5])(COO)(CN)	C(C[5]Se[5]C[5])(C[6a]C[6a]2)(CCC)	C[5](C[5]C[6a]N[5])(Se[5]N[5])(CC[6a]C){2|C<3>}	C(CC[6a]C[5])(COO)(CN)	121.0690	0.000	1	121.0690	0.000	1	121.0690	0.000	1	117.7685	21.787	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:3:	C[5]-3:C-3:C-3:	N[5]-3:S[5]-2:C-3:	C[5]-3:C-3:C-3:	C(C[5]N[5]S[5])(CC[5]C)(COO)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC)	C(C[5]N[5]S[5])(CC[5]C)(COO)	C(C[5]N[5]S[5])(CC[5]C)(COO)	C[5](N[5]C[5,6a]C)(S[5]C[5,6a])(CCC){2|C<3>}	C(C[5]N[5]S[5])(CC[5]C)(COO)	124.5940	0.119	2	124.5940	0.014	2	124.5940	0.014	2	124.3468	20.500	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:3:	C[5]-3:C-3:C[6a]-3:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C[6a]-3:C-3:	C(C[5]C[5]N[5])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	C(C[5]C[5]N[5])(CC[5a]C[6a])(C[6a]C[6a]2)	C[5](C[5]C[5]H)(N[5]C[5])(CC[6a]C){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]C[5])	129.6537	0.321	3	129.6537	0.103	3	129.6537	0.103	3	124.3468	20.500	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:3:	C[5]-3:C[6a]-3:C-3:	C[5]-3:O[5]-2:C-3:	C[5]-3:C[6a]-3:C-3:	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]C[5])	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]C)	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]C[5])	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]C[5])	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]C){2|C<3>}	C(C[5]C[5]O[5])(C[6a]C[6a]2)(CC[6a]C[5])	118.5625	0.701	2	118.5625	0.491	2	118.5625	0.491	2	124.3468	20.500	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:3:3:	C[5]-3:C[6a]-3:C-3:	N[5,5]-3:S[5]-2:C-3:	C[6a]-3:C-3:C-3:	C(C[5]N[5,5]S[5])(C[6a]C[6a]2)(CC[6a]C)	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(CC[6a]C)	C(C[5]N[5,5]S[5])(C[6a]C[6a]2)(CC[6a]C)	C[5](N[5,5]C[5,5,6]B[5])(S[5]C[5,6])(CC[6a]C){1|H<1>,1|N<3>,5|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(CC[6a]C)	121.9235	0.142	2	121.9235	0.020	2	121.9235	0.020	2	124.3468	20.500	9	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:4:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]C[5,6a]O[5])(CCO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]C[5,6a]O[5])(CCO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCC){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]C)(CH3)(O)	123.1725	4.970	2	123.1725	24.703	2	123.1725	24.703	2	121.4613	21.136	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:2:3:	3:4:1:	C[5]-3:C-3:C-3:	C[5]-3:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]C[5]O[5])(CCO)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCC)	C(CC[5]C)(CCHH)(O)	C(C[5]C[5]O[5])(CCO)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCC){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]C)(CCHH)(O)	118.0390	0.000	1	118.0390	0.000	1	118.0390	0.000	1	121.4613	21.136	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:1:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(H)(O)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(H)(O)	123.9370	0.000	1	123.9370	0.000	1	123.9370	0.000	1	120.6250	8.372	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:1:1:	C[5]-3:C[6a]-3:C-3:	C[5]-3:N[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CHH)	C[5](C[5]C[6a]N[5])(N[5]N[5]Rh)(CC[6a]C)	C(CC[6a]C[5])(H)2	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CHH)	C[5](C[5]C[6a]N[5])(N[5]N[5]Rh)(CC[6a]C){1|Rh<6>,2|C<3>}	C(CC[6a]C[5])(H)2	118.9690	0.539	2	118.9690	0.290	2	118.9690	0.290	2	120.6250	8.372	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(OH)(O)	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(OH)(O)	122.1478	0.779	5	122.1478	0.606	5	122.1478	0.606	5	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CCO)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(OC)(O)	124.4075	1.759	2	124.4075	3.093	2	120.3779	18.107	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(OC)(O)	116.9645	0.777	2	116.5992	0.463	4	120.3779	18.107	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(OC)(O)	116.2340	0.501	2	116.5992	0.463	4	120.3779	18.107	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(OC)(O)	123.9055	2.791	2	123.9055	7.789	2	120.3779	18.107	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCC){4|C<3>}	C(CC[5]C)(OC)(O)	114.5850	0.000	1	114.5850	0.000	1	120.9750	22.797	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5]O)2(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5]O)2(CCC){2|C<3>}	C(CC[5]C)(OC)(O)	122.8810	0.000	1	122.8810	0.000	1	120.9750	22.797	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CCH)(COO)	C[5](C[5]C[5]H)(C[5]C[5]P)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CCH)(COO)	C[5](C[5]C[5]H)(C[5]C[5]P)(CCC){2|H<1>}	C(CC[5]C)(OC)(O)	116.4525	2.401	2	116.4525	5.763	2	120.9750	22.797	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CNO)(COO)	C[5](C[5]C[6a]C[5])2(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CNO)(COO)	C[5](C[5]C[6a]C[5])2(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(OC)(O)	124.0355	1.426	2	124.0355	2.034	2	120.9750	22.797	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(COO)2	C[5](C[5]C[5]C)(C[5]O[5]O)(CCC){2|H<1>}	C(CC[5]C)(OC)(O)	124.6790	4.499	2	124.6790	20.238	2	120.9750	22.797	8	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(CCO)(COO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]N[5])(CCO)(COO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(OC)(O)	119.7380	0.000	1	119.7380	0.000	1	120.2980	0.627	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC){1|C<2>,1|O<1>,2|C<3>}	C(CC[5]C)(OC)(O)	120.8580	0.000	1	120.8580	0.000	1	120.2980	0.627	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]N[5]2)(CCC)(COO)	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]2)(CCC)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	C(CC[5]C)(OC)(O)	117.4850	0.000	1	117.4850	0.000	1	118.0415	0.619	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	C(CC[5]C)(OC)(O)	118.5980	0.000	1	118.5980	0.000	1	118.0415	0.619	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	C(CC[5]N)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]N)(OC)(O)	121.7090	0.000	1	121.7090	0.000	1	124.9725	21.301	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C-3:N-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(COO)(NOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN)	C(CC[5]N)(OC)(O)	C(C[5]C[5,6a]C[5])(COO)(NOO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCN){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]N)(OC)(O)	128.2360	0.000	1	128.2360	0.000	1	124.9725	21.301	2	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(OC)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(OC)(O)	121.3535	0.890	2	120.9663	0.846	3	120.9663	0.846	3	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(OC)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[6a]C[5])(OC)(O)	120.1920	0.000	1	120.9663	0.846	3	120.9663	0.846	3	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:2:1:	C[5]-3:N-3:C-3:	N[5]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(NNiO)(COO)	C[5](N[5]C[5]Ni)(C[5]S[5]H)(CCN)	C(CC[5]N)(OC)(O)	C(C[5]C[5]N[5])(NNiO)(COO)	C[5](N[5]C[5]Ni)(C[5]S[5]H)(CCN){1|N<3>}	C(CC[5]N)(OC)(O)	121.1580	0.000	1	121.1580	0.000	1	121.1580	0.000	1	121.0401	12.424	31	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]2)(CCH)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5,6a]2)(CCH)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(CC[5]C)(CCH)(H)	121.1180	0.147	2	121.1180	0.022	2	121.1180	0.022	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(CCO)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(COO)(O)	C(C[5]C[5,6a]C[5])(CCO)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(COO)(O)	120.5940	0.144	2	120.5940	0.021	2	120.5940	0.021	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5]N[5])(CC[5]C)(H)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5])(CC[5]C)(H)	123.6645	0.923	2	123.4585	0.343	4	123.4585	0.343	4	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(C[5]C[5]N[5])(CC[5]C)(H)	C(C[5]C[5,6a]C[5])(CC[5]H)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){2|C<3>,2|H<1>}	C(C[5]C[5]N[5])(CC[5]C)(H)	123.2525	0.094	2	123.4585	0.343	4	123.4585	0.343	4	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)(COO)	C[5](C[5]C[5]H)(C[5]C[5]P)(CCC)	C(CC[5]C)(COO)(H)	C(C[5]C[5]2)(CCH)(COO)	C[5](C[5]C[5]H)(C[5]C[5]P)(CCC){2|H<1>}	C(CC[5]C)(COO)(H)	125.2210	3.141	2	125.2210	9.866	2	119.7315	20.063	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCH)2	C[5](C[5]C[5]H)2(CCC)	C(CC[5]C)(CC[5]H)(H)	C(C[5]C[5]2)(CCH)2	C[5](C[5]C[5]H)2(CCC){2|C<3>}	C(CC[5]C)(CC[5]H)(H)	116.9868	0.125	4	116.9868	0.016	4	119.7315	20.063	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5]2)(CNO)(COO)	C[5](C[5]C[6a]C[5])2(CCC)	C(CC[5]C)(NHH)(O)	C(C[5]C[5]2)(CNO)(COO)	C[5](C[5]C[6a]C[5])2(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(NHH)(O)	126.0690	0.074	2	126.0690	0.005	2	126.0690	0.005	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]C[5]N[5])(CC[6a]O)(COO)	C[5](C[5]C[6a]C[5])(N[5]C[5]H)(CCC){1|C<2>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]C)(O)	123.8510	0.000	1	123.8510	0.000	1	123.8510	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:S-1:	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(COO)(S)	C(C[5]N[5]2)(CCS)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	C(CC[5]C)(COO)(S)	119.2940	0.000	1	119.2940	0.000	1	119.2940	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C[5](N[5]C[5]H)2(CCC)	C(C[5]C[5]2)(CC[5]C)(H)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C[5](N[5]C[5]H)2(CCC){4|H<1>}	C(C[5]C[5]2)(CC[5]C)(H)	127.2710	0.137	2	127.2710	0.019	2	127.2710	0.019	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C[5](N[5]C[5]H)2(CCC)	C(C[6a]C[6a]2)(CC[5]C)(O)	C(C[5]N[5]2)(CC[6a]O)(CC[5]H)	C[5](N[5]C[5]H)2(CCC){4|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(O)	116.8855	0.446	2	116.8855	0.199	2	116.8855	0.199	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:N-3:	C[5]-3:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN)	C(C[6a]C[6a]2)(CC[5]N)(O)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCN){2|C<3>}	C(C[6a]C[6a]2)(CC[5]N)(O)	120.8580	0.000	1	120.8580	0.000	1	120.8580	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C-3:O-3:	N[5]-3:N[5]-3:C-3:	C[5]-3:C-3:H-1:	C(C[5]N[5]2)(CC[5]H)(OCo2)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCO)	C(C[5]N[5]2)(CC[5]O)(H)	C(C[5]N[5]2)(CC[5]H)(OCo2)	C[5](N[5]C[5,6a]Co)(N[5]C[5,6a]H)(CCO){2|C<3>}	C(C[5]N[5]2)(CC[5]O)(H)	121.3133	0.827	6	121.3133	0.684	6	121.3133	0.684	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CCH)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(CCH)(H)	122.6360	0.000	1	122.6360	0.000	1	122.4576	0.596	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]H)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(CC[6a]H)(H)	122.3420	0.198	2	122.7457	0.508	3	122.4576	0.596	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]H)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[6a]C[5])(CC[6a]H)(H)	123.5530	0.000	1	122.7457	0.508	3	122.4576	0.596	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]H)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[6a]C[5])(CC[6a]H)(H)	121.4150	0.000	1	121.4150	0.000	1	122.4576	0.596	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(NHS)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5])(NHS)(O)	120.8510	0.000	1	120.8510	0.000	1	120.8510	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CC[6a]C){1|C<4>,3|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	122.7630	0.000	1	122.7630	0.000	1	122.7630	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]C){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	119.9870	0.000	1	119.9870	0.000	1	120.5227	2.621	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	123.4480	0.000	1	121.1693	4.271	3	120.5227	2.621	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	120.0300	0.868	2	121.1693	4.271	3	120.5227	2.621	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]C){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	119.8205	1.426	2	119.8205	2.034	2	120.5227	2.621	6	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]H)(H)	C(C[5]C[5,6a]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]C){1|H<1>,1|O<1>,2|C<3>}	C(CC[6a]C[5])(CC[6a]H)(H)	120.5220	0.000	1	120.5220	0.000	1	120.5220	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:C[6a]-3:C-3:	N[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CC[6a]H)	C[5](N[5]C[6a]C[5])(C[5]N[5]H)(CC[6a]C){1|C<3>,1|N<2>,2|C<4>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	120.6570	0.000	1	120.6570	0.000	1	120.6570	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5]-3:N-3:C-3:	N[5,6]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN)	C(CC[6a]H)(CC[5]N)(H)	C(C[5]N[5,6]N[5])(NC[6a]C)(CCH)	C[5](N[5,6]C[5,6]2)(N[5]C[6a]N[5])(CCN){1|H<1>,2|C<4>,3|C<3>}	C(CC[6a]H)(CC[5]N)(H)	125.2500	0.000	1	125.2500	0.000	1	125.2500	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[5a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]C)	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	C(C[5a]C[5a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[5a]C){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]C[5])(O)	116.8180	2.370	2	116.8180	5.618	2	116.8180	5.618	2	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(CCH)	C[5](C[5]C[5]C)2(CC[6a]C)	C(CC[6a]C[5])(CCH)(H)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2)(CCH)	C[5](C[5]C[5]C)2(CC[6a]C){1|C<2>,1|N<3>}	C(CC[6a]C[5])(CCH)(H)	125.9578	0.136	4	125.9578	0.019	4	124.5754	9.568	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]C)	C(CC[6a]C[5])(CCC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]C){1|C<2>,3|C<3>}	C(CC[6a]C[5])(CCC)(H)	119.0460	0.000	1	119.0460	0.000	1	124.5754	9.568	5	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]C){1|C<3>}	C(CC[6a]C[5])(CC[6a]O)(O)	118.1870	0.000	1	118.1870	0.000	1	118.1870	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]N)(CC[6a]C){4|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	117.5100	0.000	1	117.5100	0.000	1	117.5100	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5,6a]O)2(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5,6a]O)2(CC[6a]C){2|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(O)	119.6200	0.000	1	119.6200	0.000	1	119.6200	0.000	1	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(O)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C){2|H<1>,4|C<3>}	C(CC[6a]C[5])(CC[6a]O)(O)	119.0230	0.378	2	120.9363	11.054	3	120.9363	11.054	3	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:O-1:	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(O)	C(C[6a]C[6a]2)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[6a]C){4|C<3>,4|H<1>}	C(CC[6a]C[5])(CC[6a]O)(O)	124.7630	0.000	1	120.9363	11.054	3	120.9363	11.054	3	121.5187	9.387	58	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:2:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]O)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]C){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(OC)	122.0620	0.000	1	122.0620	0.000	1	122.0620	0.000	1	122.0620	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C[5]-3:C-3:C-3:	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC)	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C(C[5]C[5,6a]2)(CC[5]C)(COO)	C[5](C[5,6a]C[5,6a]C[6a])2(CCC){2|H<1>,4|C<3>}	C(C[5]C[5,6a]2)(CC[5]C)(COO)	124.8456	1.275	5	124.8456	1.626	5	124.8456	1.626	5	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5]O)2(CCC)	C(CC[5]C)(CCC)(COO)	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5]O)2(CCC){2|C<3>}	C(CC[5]C)(CCC)(COO)	122.7280	0.000	1	122.7280	0.000	1	122.7280	0.000	1	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(COO)2	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC){2|H<1>}	C(CC[5]C)(COO)2	115.9150	0.000	1	115.9150	0.000	1	115.9150	0.000	1	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5,6a]-3:C[5,6a]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C)	C(CC[5]2)(COO)2	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]C){2|H<1>,4|C<3>}	C(CC[5]2)(COO)2	126.7530	0.369	2	126.7530	0.136	2	126.7530	0.136	2	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-3:	C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C(C[5]C[5]N[5])2(CC[5]2)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C)	C(C[5]C[5]N[5])2(CC[5]2)	C(C[5]C[5]N[5])2(CC[5]2)	C[5](C[5]N[5]H)(N[5]N[5]C)(CC[5]C){1|C<4>}	C(C[5]C[5]N[5])2(CC[5]2)	122.4330	0.512	4	122.4330	0.262	4	122.4330	0.262	4	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:3:	C[5]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](N[5]C[5]C)2(CC[5]C)	C(CC[5]2)(COO)2	C(C[5]C[5,6a]2)(C[5]N[5]2)(CCC)	C[5](N[5]C[5]C)2(CC[5]C){2|H<1>}	C(CC[5]2)(COO)2	117.0715	0.238	2	117.0715	0.057	2	117.0715	0.057	2	122.6835	12.359	15	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:3:4:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:C-4:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]C)	C(CC[6a]C[5])(CC[6a]O)(CH3)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CC[6a]C){3|H<1>,4|C<3>}	C(CC[6a]C[5])(CC[6a]O)(CH3)	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1	124.4590	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(CCHH)(O)	C(C[5]C[5,6a]C[5])(CCO)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(CCHH)(O)	122.5400	0.000	1	122.5400	0.000	1	122.5400	0.000	1	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C-3:C-3:	C[5]-3:N[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5]N[5])(CCO)(COO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]C[5]N[5])(CCO)(COO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(CH3)(O)	121.5980	0.000	1	121.5980	0.000	1	121.5980	0.000	1	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C-3:N-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN)	C(CC[5]N)(CH3)(H)	C(C[5]C[5]2)(CCH)(NCS)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCN){4|H<1>}	C(CC[5]N)(CH3)(H)	124.4185	0.303	2	124.4185	0.092	2	124.4185	0.092	2	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]2N)(H)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CC[6a]C){1|H<1>,2|C<3>}	C(CC[6a]C[5])(CC[6a]2N)(H)	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(CC[6a]C[5])(CH3)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[6a]C[5])(CH3)(O)	122.0710	0.023	2	122.0710	0.001	2	122.0710	0.001	2	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[5a]-3:C[5]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]C)	C(CC[5a]C[5])(CH3)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5])(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]C){2|C<3>,2|H<1>}	C(CC[5a]C[5])(CH3)(O)	120.6050	0.000	1	120.6050	0.000	1	120.6050	0.000	1	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:B-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(BC[6a]2C)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]C){3|H<1>}	C(CC[6a]C[5])(BC[6a]2C)(H)	120.6275	1.187	2	120.6275	1.410	2	120.1877	1.285	3	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:B-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(BC[6a]3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CC[6a]C){3|H<1>}	C(CC[6a]C[5])(BC[6a]3)(H)	119.3080	0.000	1	119.3080	0.000	1	120.1877	1.285	3	121.8593	2.643	11	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:2:	C[6a]-3:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:Si-4:C-2:	C(C[6a]C[6a]2)(C[5]N[5]2)(CSiC)	C[5](N[5]C[5]C)2(CC[6a]C)	C(CC[6a]C[5])(SiC3)(CC)	C(C[6a]C[6a]2)(C[5]N[5]2)(CSiC)	C[5](N[5]C[5]C)2(CC[6a]C){2|C<4>}	C(CC[6a]C[5])(SiC3)(CC)	114.8900	0.000	1	114.8900	0.000	1	114.8900	0.000	1	114.8900	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:4:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCC)	C(CC[5]C)(CH3)2	C(C[5]C[5]2)(CCC)(COO)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CCC){4|C<3>}	C(CC[5]C)(CH3)2	123.2820	0.000	1	123.2820	0.000	1	123.2820	0.000	1	118.3180	19.991	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	3:4:4:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-4:C-4:	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC)	C(CC[5]C)(CF3)2	C(C[5]N[5]2)(CCC)2	C[5](N[5]C[5]C)2(CCC){2|C<4>}	C(CC[5]C)(CF3)2	115.8360	1.738	2	115.8360	3.021	2	115.8360	3.021	2	118.3180	19.991	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	4:3:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6]-4:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C)	C(C[6]C[6]2H)(CC[6a]C[5])(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(CC[6]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]C){1|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC[6a]C[5])(O)	121.8640	0.000	1	121.8640	0.000	1	121.8640	0.000	1	121.8640	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:3:3:	4:3:3:	C[5]-3:C-3:C-3:	N[5]-3:N[5]-3:C-3:	C-4:C-3:C-3:	C(C[5]N[5]2)(CCC)(COO)	C[5](N[5]C[5]C)2(CCC)	C(CC[6a]HO)(CC[5]C)(COO)	C(C[5]N[5]2)(CCC)(COO)	C[5](N[5]C[5]C)2(CCC){2|H<1>}	C(CC[6a]HO)(CC[5]C)(COO)	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	122.1160	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:1:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-4:C-3:	C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CHH)	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C)	C(CC[6a]C[5])(H)2	C(C[6a]C[6a]2)(C[5]C[5]2)(CHH)	C[5](C[5]C[3,5]H)(C[5]C[5]HH)(CC[6a]C){1|O<1>,2|C<4>}	C(CC[6a]C[5])(H)2	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	120.8670	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]C)	C(CC[6a]C[5])(OH)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]C){2|C<3>,3|H<1>}	C(CC[6a]C[5])(OH)(O)	121.3810	0.000	1	121.3810	0.000	1	120.4465	1.747	2	120.4465	1.747	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:2:1:	C[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C)	C(CC[6a]C[5])(OC)(O)	C(C[5]C[5,6a]C[5])(C[6a]C[6a]2)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]C){1|H<1>,3|C<3>}	C(CC[6a]C[5])(OC)(O)	119.5120	0.000	1	119.5120	0.000	1	120.4465	1.747	2	120.4465	1.747	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:2:4:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-4:C-3:	C-3:O-2:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]C)	C(CC[6a]C[5])(OC[6a])(CH3)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[6a]O[5])(C[5]C[5]HH)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[6a]C[5])(OC[6a])(CH3)	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	122.2580	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-4:C-3:	C-3:N-3:O-1:	C(C[5]C[5]2)(CC[6a]H)(CNO)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC)	C(CC[5]C)(NCC)(O)	C(C[5]C[5]2)(CC[6a]H)(CNO)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]C)(NCC)(O)	116.6070	0.000	1	116.6070	0.000	1	116.6070	0.000	1	119.8203	4.725	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-3:C[5]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(CNO)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(CC[6a]H)(CNO)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CCC){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(H)	121.1500	0.000	1	121.1500	0.000	1	121.1500	0.000	1	119.8203	4.725	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HN)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a])(C[5]C[5,6a]HN)(CC[6a]C){4|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	120.3700	0.000	1	120.3700	0.000	1	120.7620	0.307	2	119.8203	4.725	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-3:C[5]-4:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5]N[5])(C[5]C[5]HH)(CC[6a]C){1|C<3>,1|C<4>,4|H<1>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	121.1540	0.000	1	121.1540	0.000	1	120.7620	0.307	2	119.8203	4.725	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	3:4:3:	4:3:3:	C-3:C[6a]-3:C[5]-3:	C[5]-3:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:C-3:	C(CC[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]C)	C(C[5,6]C[5,6]B[6]C[5])(C[6a]C[6a]2)(CC[6a]C[5])	C(CC[5,6]C[6a])(C[6a]C[6a]2)(C[5]C[5]2)	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]C){1|C<3>,2|B<3>,4|H<1>}	C(C[5,6]C[5,6]B[6]C[5])(C[6a]C[6a]2)(CC[6a]C[5])	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	123.2690	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:2:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-2:C-3:	C-3:N-2:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC)	C(CC[5]C)(NC[6a])(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(NC[6a])(H)	115.8710	0.912	3	115.8710	0.833	3	115.8710	0.833	3	115.8710	0.833	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:2:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-2:C-3:	N-3:C-3:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC)	C(NC[6a]H)(CC[5]C)(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC){2|C<3>}	C(NC[6a]H)(CC[5]C)(H)	121.6310	0.674	3	121.6310	0.454	3	120.2510	12.563	7	120.2510	12.563	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:2:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-2:C-3:	N-3:C-3:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC)	C(NC[6a]Ni)(CC[5]C)(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a])(CCC){2|C<3>}	C(NC[6a]Ni)(CC[5]C)(H)	119.2160	4.636	4	119.2160	21.491	4	120.2510	12.563	7	120.2510	12.563	7	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:1:1:	C[5]-3:C-3:C-3:	C[5,6]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC){1|O<1>,2|C<4>,4|H<1>}	C(CC[5]C)(H)2	119.3660	0.000	1	119.3660	0.000	1	119.3660	0.000	1	120.8412	12.676	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:1:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC)	C(CC[5]C)(H)(O)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC){2|C<3>}	C(CC[5]C)(H)(O)	115.8220	0.000	1	115.8220	0.000	1	121.1362	15.192	5	120.8412	12.676	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:1:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5]N[5])(CHO)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(H)(O)	C(C[5]C[5]N[5])(CHO)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(H)(O)	122.4647	2.914	4	122.4647	8.489	4	121.1362	15.192	5	120.8412	12.676	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:N-2:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(CC[5]C)(NC[6a])(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(CC[5]C)(NC[6a])(H)	119.0890	0.000	1	119.0890	0.000	1	119.0890	0.000	1	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){2|C<4>,2|H<1>}	C(CC[5]C)(OC)(O)	117.8510	0.000	1	117.8510	0.000	1	121.0340	22.440	3	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]N[5])(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]N[5])(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){1|C<3>,3|H<1>}	C(CC[5]C)(OC)(O)	122.6255	5.448	2	122.6255	29.684	2	121.0340	22.440	3	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[5]-3:C-3:N-3:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(COO)(NHS)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN)	C(CC[5]N)(OC)(O)	C(C[5]C[5]2)(COO)(NHS)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CCN){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]N)(OC)(O)	121.8070	0.000	2	121.8070	0.000	2	121.8070	0.000	2	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C)	C(CC[6a]C[5])(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C){2|C<3>,2|H<1>}	C(CC[6a]C[5])(OC)(O)	119.1180	0.000	1	119.1180	0.000	1	118.6050	0.526	2	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:2:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]N[5]HH)(C[5]C[5]H)(CC[6a]C){2|C<3>}	C(CC[6a]C[5])(OC)(O)	118.0920	0.000	1	118.0920	0.000	1	118.6050	0.526	2	120.3769	8.390	8	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5,6]-4:C[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC)	C(C[6]C[6]2)(CC[5]C)(H)	C(C[5]C[5,6]C[5])(CC[6]H)(CHH)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]C)(CCC){1|O<1>,2|C<4>,4|H<1>}	C(C[6]C[6]2)(CC[5]C)(H)	117.5160	0.000	1	117.5160	0.000	1	117.5160	0.000	1	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C[6]-3:C-3:H-1:	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC)	C(C[6]C[6]2)(CC[5]C)(H)	C(C[5]C[5]N[5])(CC[6]H)(CHO)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CCC){2|C<3>}	C(C[6]C[6]2)(CC[5]C)(H)	127.0810	0.000	1	127.0810	0.000	1	127.0810	0.000	1	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	N-3:C-3:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC)	C(NC[6a]H)(CC[5]C)(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCC){2|C<3>}	C(NC[6a]H)(CC[5]C)(H)	119.3940	0.000	1	119.3940	0.000	1	118.9631	1.324	13	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	N-3:C-3:H-1:	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCC)	C(NC[6a]Ni)(CC[5]C)(H)	C(C[5]C[5]N[5])(CHN)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]Pd)(CCC){2|C<3>}	C(NC[6a]Ni)(CC[5]C)(H)	118.9272	1.194	12	118.9272	1.426	12	118.9631	1.324	13	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[5]-3:C-3:N-3:	C[5]-4:N[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN)	C(C[6a]C[6a]2)(CC[5]N)(O)	C(C[5]C[5]N[5])(CC[6a]O)(NHS)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]H)(CCN){2|C<3>}	C(C[6a]C[6a]2)(CC[5]N)(O)	121.6510	0.311	2	121.6510	0.097	2	121.6510	0.097	2	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C)(CC[6a]C)	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CC[6a]H)	C[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]C)(CC[6a]C){4|C<3>}	C(C[6a]C[6a]2)(CC[6a]C[5])(H)	120.3560	0.000	1	120.3560	0.000	1	120.3560	0.000	1	119.7097	5.314	18	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:3:3:	C[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:C-3:C-3:	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC)	C(CC[6a]H)(CC[5]C)(COO)	C(C[5]C[5]N[5])(CCC)(COO)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCC){2|C<4>,2|H<1>}	C(CC[6a]H)(CC[5]C)(COO)	123.9180	0.000	1	123.9180	0.000	1	123.9180	0.000	1	123.9180	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:4:1:	C[5]-3:C[6a]-3:C-3:	C[5]-4:N[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C)	C(CC[6a]C[5])(CH3)(H)	C(C[5]C[5]N[5])(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]CH)(N[5]O[5]O)(CC[6a]C){1|C<3>,1|H<1>}	C(CC[6a]C[5])(CH3)(H)	121.9800	0.000	1	121.9800	0.000	1	121.9800	0.000	1	121.4067	4.682	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:4:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C-3:B-4:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C)	C(CC[6a]C[5])(BC[6a]3)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CBH)	C[5](C[5]N[5]CH)(C[5]C[5]H)(CC[6a]C){2|C<4>}	C(CC[6a]C[5])(BC[6a]3)(H)	119.0140	0.000	1	119.0140	0.000	1	119.0140	0.000	1	121.4067	4.682	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:3:3:	3:4:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-3:C-3:	C-3:C-4:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C)	C(CC[6a]C[5])(CH3)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]C){1|C<3>,2|H<1>}	C(CC[6a]C[5])(CH3)(O)	123.2260	0.000	1	123.2260	0.000	1	123.2260	0.000	1	121.4067	4.682	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:4:3:	3:2:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C(CC[6a]C[5])(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2)(COO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C(CC[6a]C[5])(OH)(O)	121.0350	0.000	1	121.0350	0.000	1	121.0350	0.000	1	121.0350	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:3:	4:4:3:	3:3:1:	C[6a]-3:C[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C)	C(CC[6a]C[5])(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2)(CCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]C){4|H<1>}	C(CC[6a]C[5])(CC[6a]H)(H)	123.2430	0.000	1	123.2430	0.000	1	123.2430	0.000	1	123.2430	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:2:3:	3:3:4:	C[5]-3:C-3:C-4:	C[5]-3:N[5]-2:C-3:	C[5]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5])(CCC){1|C<3>,1|C<4>}	C(C[5]C[5]N[5])(CC[5]C)(CH3)	127.7620	0.000	1	127.7620	0.000	1	128.8920	2.554	2	129.5264	1.156	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:2:3:	3:3:4:	C[5]-3:C-3:C-4:	C[5]-3:N[5]-2:C-3:	C[5]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5]C)(CH3)	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	C(C[5]C[5]N[5])(CC[5]C)(CH3)	130.0220	0.000	1	130.0220	0.000	1	128.8920	2.554	2	129.5264	1.156	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:2:3:	3:3:4:	C[5]-3:C-3:C-4:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5])(CCC)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5])(CCC){1|C<3>,1|C<4>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	130.3480	0.000	1	130.3480	0.000	1	129.9493	0.365	3	129.5264	1.156	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:2:3:	3:3:4:	C[5]-3:C-3:C-4:	C[5]-3:N[5]-2:C-3:	C[5a]-3:C-3:C-4:	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C[5](C[5]C[5]H)(N[5]C[5])(CCC)	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	C(C[5]C[5]N[5])(CC[5a]C)(CH3)	C[5](C[5]C[5]H)(N[5]C[5])(CCC){1|C<3>,1|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]C)(CH3)	129.7500	0.701	2	129.7500	0.492	2	129.9493	0.365	3	129.5264	1.156	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:3:3:	3:3:1:	C[5]-3:C-3:C-4:	C[5]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]C[5]2)(CC[6a]H)(CCHH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC){2|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(H)	120.1700	0.000	1	120.1700	0.000	1	120.1700	0.000	1	119.7775	0.308	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:3:3:	3:3:1:	C[5]-3:C-3:C-4:	N[5,6]-3:C[5]-3:C-3:	C[6a]-3:C-3:H-1:	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(H)	C(C[5]N[5,6]C[5])(CC[6a]H)(CH3)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]N[5]H)(CCC){1|C<4>,1|N<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]C)(H)	119.3850	0.000	1	119.3850	0.000	1	119.3850	0.000	1	119.7775	0.308	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	3:3:3:	3:3:2:	C[5]-3:C-3:Si-4:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-2:	C(C[5]C[5,6a]C[5])(CC[6a]O)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CSiC)	C(C[6a]C[6a]2)(CC[5]Si)(OH)	C(C[5]C[5,6a]C[5])(CC[6a]O)(SiC3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CSiC){1|Si<4>,2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]Si)(OH)	117.6740	0.000	1	117.6740	0.000	1	117.6740	0.000	1	117.6740	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:3:4:	4:4:3:	3:3:3:	C[5]-3:C-3:C-4:	C[5]-4:C[5]-4:C-3:	C[6a]-3:C-3:C-3:	C(C[5]C[5]2)(CC[6a]C)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(C[6a]C[6a]2)(CC[5]C)(CHH)	C(C[5]C[5]2)(CC[6a]C)(CH3)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]C)(CHH)	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	122.4950	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	2:2:3:	3:4:3:	C[5]-3:P-4:C-3:	S[5]-2:S[5]-2:C-3:	C[5]-3:P-4:C-3:	C(C[5]S[5]2)(PC[6a]2W)(CC[5]P)	C[5](S[5]C[5])2(CCP)	C(C[5]S[5]2)(PC[6a]2W)(CC[5]P)	C(C[5]S[5]2)(PC[6a]2W)(CC[5]P)	C[5](S[5]C[5])2(CCP){2|C<4>}	C(C[5]S[5]2)(PC[6a]2W)(CC[5]P)	121.2560	0.146	2	121.2560	0.021	2	121.2560	0.021	2	121.2560	0.021	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:2:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-3:P[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]P[5])(CC3)(CCH)	C[5](C[5]C[5]O)(P[5]C[5])(CCC)	C(CC[5]C)(CC3)(H)	C(C[5]C[5]P[5])(CC3)(CCH)	C[5](C[5]C[5]O)(P[5]C[5])(CCC){1|H<1>,2|C<4>}	C(CC[5]C)(CC3)(H)	123.4250	0.223	2	123.4250	0.050	2	123.4250	0.050	2	121.7053	8.897	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:2:3:	3:4:1:	C[5]-3:S-4:C-3:	N[5]-3:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]N[5]O[5])(SCOO)(CCO)	C[5](N[5]C[5]H)(O[5]C[5])(CCS)	C(CC[5]S)(CH3)(O)	C(C[5]N[5]O[5])(SCOO)(CCO)	C[5](N[5]C[5]H)(O[5]C[5])(CCS){4|H<1>}	C(CC[5]S)(CH3)(O)	118.2660	0.000	1	118.2660	0.000	1	118.2660	0.000	1	121.7053	8.897	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]O)(CCC){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]C)(H)2	119.4695	0.411	2	119.4695	0.169	2	119.4695	0.169	2	119.5305	2.294	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:H-1:O-1:	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCC)	C(CC[5]C)(H)(O)	C(C[5]C[5,6a]C[5])(CH3)(CHO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(CCC){1|H<1>,5|C<3>}	C(CC[5]C)(H)(O)	120.7440	0.000	1	120.7440	0.000	1	120.7440	0.000	1	119.5305	2.294	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CCCO)(CHH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CCCO)(CHH)	C[5](C[5]C[5]O)(C[5]O[5]O)(CCC){2|C<4>}	C(CC[5]C)(H)2	120.5790	0.000	1	120.5790	0.000	1	120.4165	0.053	2	119.5305	2.294	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[6a]C[5])(C[5]N[5]C)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[6a]C[5])(C[5]N[5]C)(CCC){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(CC[5]C)(H)2	120.2540	0.000	1	120.2540	0.000	1	120.4165	0.053	2	119.5305	2.294	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:1:1:	C[5]-3:C-4:C-3:	N[5]-3:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]N[5])(CH3)(CHH)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]N[5])(CH3)(CHH)	C[5](N[5]N[5]Ni)(C[5]C[5]H)(CCC){1|B<4>,1|C<4>}	C(CC[5]C)(H)2	116.6670	0.000	1	116.6670	0.000	1	116.6670	0.000	1	119.5305	2.294	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(OC)(O)	121.0820	0.000	1	121.0820	0.000	1	120.7400	0.234	2	120.7400	0.234	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(OC)(O)	120.3980	0.000	1	120.3980	0.000	1	120.7400	0.234	2	120.7400	0.234	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]H)(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]H)(CCC){1|C<3>,2|O<2>,3|C<4>}	C(CC[5]C)(CCO)(H)	125.5270	0.000	1	125.5270	0.000	1	125.5270	0.000	1	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCC){1|O<1>,2|N<3>}	C(CC[5]C)(CCH)(H)	124.9430	0.000	1	124.9430	0.000	1	123.1065	6.745	2	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCC)	C(CC[5]C)(CCN)(H)	C(C[5]C[5,6a]C[5])(CCHH)(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CCC){1|H<1>,2|C<3>}	C(CC[5]C)(CCN)(H)	121.2700	0.000	1	121.2700	0.000	1	123.1065	6.745	2	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C-3:N-3:O-1:	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC)	C(CC[5]C)(NCS)(O)	C(C[5]C[5,6a]C[5])(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(NCS)(O)	119.4570	0.000	1	119.4570	0.000	1	119.4570	0.000	1	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CCHH)(CCH)	C[5](C[5]C[5]C)2(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5]2)(CCHH)(CCH)	C[5](C[5]C[5]C)2(CCC){1|C<2>,1|N<3>}	C(CC[5]C)(CCH)(H)	124.9950	0.000	1	124.9950	0.000	1	125.7456	0.265	5	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[4a]C[5])(C[5]C[5]C)(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[4a]C[5])(C[5]C[5]C)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C)(CCH)(H)	125.4310	0.000	1	125.4310	0.000	1	125.7456	0.265	5	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5,6]C)(C[5]C[5,6]H)(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5,6]C)(C[5]C[5,6]H)(CCC){2|C<4>}	C(CC[5]C)(CCH)(H)	126.1610	0.000	1	126.1610	0.000	1	125.7456	0.265	5	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCC)	C(CC[5]C)(CCC)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]C)(C[5]C[5]H)(CCC){2|H<1>}	C(CC[5]C)(CCC)(H)	126.0705	0.122	2	126.0705	0.015	2	125.7456	0.265	5	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C-4:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-3:H-1:	C(C[5]N[5]2)(CH3)(CCH)	C[5](N[5]C[5]O)2(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]N[5]2)(CH3)(CCH)	C[5](N[5]C[5]O)2(CCC){4|C<4>}	C(CC[5]C)(CCH)(H)	118.5850	0.089	2	118.5850	0.008	2	118.5850	0.008	2	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C)	C(C[6a]C[6a]2)(CC[5]2)(O)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2N)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]2)(O)	114.7930	0.000	1	114.7930	0.000	1	116.8150	8.177	2	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:3:1:	C[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-3:C-3:	C[6a]-3:C-3:O-1:	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C)	C(C[6a]C[6a]2)(CC[5]2)(O)	C(C[5]C[5,6a]C[5])(C[5]C[5,6a]2O)(CC[6a]O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]C){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]2)(O)	118.8370	0.000	1	118.8370	0.000	1	116.8150	8.177	2	122.3635	15.239	13	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]H)(CCC)	C(CC[5]C)(CH3)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]H)(CCC){3|C<4>,3|H<1>}	C(CC[5]C)(CH3)(H)	124.0130	0.000	1	124.0130	0.000	1	124.0130	0.000	1	120.9993	7.387	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CCHH)(CCH)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CCC)	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CCHH)(CCH)	C[5](C[5]C[6a]C[5])(C[5]N[5]O)(CCC){1|O<1>,3|C<3>}	C(CC[5]C)(CCHH)(H)	118.7340	0.000	1	118.7340	0.000	1	119.4925	1.151	2	120.9993	7.387	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:3:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-3:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCC)	C(CC[5]C)(CH3)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]H)(C[5]C[5]O)(CCC){1|O<1>,2|C<4>}	C(CC[5]C)(CH3)(H)	120.2510	0.000	1	120.2510	0.000	1	119.4925	1.151	2	120.9993	7.387	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:2:1:	C[5]-3:C-4:C-3:	N[5,5]-3:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]N[5,5]C[5])(CCHH)(COO)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]N[5,5]C[5])(CCHH)(COO)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCC){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]C)(OC)(O)	116.8040	0.000	1	116.8040	0.000	1	116.8040	0.000	1	121.2880	6.389	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:2:1:	C[5]-3:S-4:C-3:	C[5,6]-3:S[5]-4:C-3:	C-3:C-2:H-1:	C(C[5]C[5,6]S[5])(SCOO)(CCH)	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CCS)	C(CC[5]S)(CC)(H)	C(C[5]C[5,6]S[5])(SCOO)(CCH)	C[5](C[5,6]C[5,6]O[6])(S[5]C[5]OO)(CCS){1|C<3>,1|C<4>,1|O<2>}	C(CC[5]S)(CC)(H)	122.4090	0.375	4	122.4090	0.141	4	122.4090	0.141	4	121.2880	6.389	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	C(CC[5]C)(CCO)(H)	125.5030	0.882	2	125.1880	0.687	3	125.1813	0.458	4	123.2552	9.209	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HH)(CCC){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	C(CC[5]C)(CCO)(H)	124.5580	0.000	1	125.1880	0.687	3	125.1813	0.458	4	123.2552	9.209	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,6]C[5])(CH3)(CCH)	C[5](C[5,6]C[5,3x6]C[6])(C[5]C[5,6,6]HO)(CCC){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]C)(CCO)(H)	125.1610	0.000	1	125.1610	0.000	1	125.1813	0.458	4	123.2552	9.209	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:3:1:	C[5]-3:C-4:C-3:	N[5,6]-3:C[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]N[5,6]C[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC)	C(CC[5]C)(CCC)(H)	C(C[5]N[5,6]C[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CC)(CCC){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[5]C)(CCC)(H)	119.6780	0.000	1	119.6780	0.000	1	119.6780	0.000	1	123.2552	9.209	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	3:4:3:	3:3:1:	C[5]-3:C-4:C-3:	N[5,6]-3:P[5]-4:C-3:	C-3:C-3:H-1:	C(C[5]N[5,6]P[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC)	C(CC[5]C)(CCC)(H)	C(C[5]N[5,6]P[5])(CH3)(CCH)	C[5](N[5,6]C[5,6]C[6])(P[5]C[5]AuC)(CCC){1|N<3>,1|O<1>,2|C<4>}	C(CC[5]C)(CCC)(H)	119.1280	0.000	1	119.1280	0.000	1	119.1280	0.000	1	123.2552	9.209	6	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:O[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5]O[5])(CH3)(COO)	C[5](C[5]C[5]HN)(O[5]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]O[5])(CH3)(COO)	C[5](C[5]C[5]HN)(O[5]C[5])(CCC){1|O<1>,2|H<1>}	C(CC[5]C)(OC)(O)	122.8230	0.000	1	122.8230	0.000	1	122.8230	0.000	1	122.8230	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,5,6]-4:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC)	C(CC[5]C)(CCH)(H)	C(C[5]C[5,5,6]N[5])(CCCH)(CCH)	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5])(CCC){2|C<4>,5|C<3>}	C(CC[5]C)(CCH)(H)	122.7490	0.000	1	122.7490	0.000	1	122.7490	0.000	1	120.3683	2.539	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-4:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]N[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC)	C(CC[5]C)(CC[6]C)(H)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]C)(CC[6]C)(H)	119.6320	0.000	1	119.6320	0.000	1	119.5747	0.030	3	120.3683	2.539	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,6]-4:N[5]-2:C-3:	C-3:C-3:H-1:	C(C[5]C[5,6]N[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC)	C(CC[6,6]H)(CC[5]C)(H)	C(C[5]C[5,6]N[5])(CH3)(CCH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CCC){1|O<2>,3|C<4>,3|H<1>}	C(CC[6,6]H)(CC[5]C)(H)	119.5460	0.235	2	119.5460	0.055	2	119.5747	0.030	3	120.3683	2.539	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-4:N[5]-2:C-3:	C-3:C-4:H-1:	C(C[5]C[5]N[5])(CCCH)(CCH)	C[5](C[5]C[5,6a]CoC)(N[5]C[5,6a])(CCC)	C(CC[5]C)(CCoCH)(H)	C(C[5]C[5]N[5])(CCCH)(CCH)	C[5](C[5]C[5,6a]CoC)(N[5]C[5,6a])(CCC){2|C<3>}	C(CC[5]C)(CCoCH)(H)	119.7410	0.000	1	119.7410	0.000	1	119.7410	0.000	1	120.1450	0.326	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:2:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-4:O[5]-2:C-3:	C-3:C-4:O-1:	C(C[5]C[5]O[5])(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC)	C(CC[5]C)(CH3)(O)	C(C[5]C[5]O[5])(CCHH)(CCO)	C[5](C[5]C[5,5]CC)(O[5]C[5,5])(CCC){2|C<4>,2|H<1>}	C(CC[5]C)(CH3)(O)	120.5490	0.000	1	120.5490	0.000	1	120.5490	0.000	1	120.1450	0.326	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5,6]C[5])(CCHH)(CHH)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(CCC){3|C<4>,7|H<1>}	C(CC[5]C)(H)2	122.1985	0.353	2	122.1985	0.125	2	122.1985	0.125	2	121.0906	1.107	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[3x5]HO)(C[5]C[3x5]C)(CCC){2|C<4>,2|O<2>}	C(CC[5]C)(H)2	119.9870	0.000	1	119.9870	0.000	1	120.3520	0.105	3	121.0906	1.107	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]C[5,6a]P[6]H)(C[5]C[5,6a]C)(CCC){1|O<1>,2|C<3>,2|O<2>}	C(CC[5]C)(H)2	120.4600	0.000	1	120.4600	0.000	1	120.3520	0.105	3	121.0906	1.107	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:1:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:H-1:H-1:	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC)	C(CC[5]C)(H)2	C(C[5]C[5]2)(CH3)(CHH)	C[5](C[5]O[5]CC)(C[5]C[5]C)(CCC){1|O<1>}	C(CC[5]C)(H)2	120.6090	0.000	1	120.6090	0.000	1	120.3520	0.105	3	121.0906	1.107	5	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|C<4>,1|N<2>,6|C<3>}	C(CC[5]C)(OC)(O)	118.2490	0.000	1	120.1220	1.405	5	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,1|N<2>,7|C<3>}	C(CC[5]C)(OC)(O)	119.8330	0.000	1	120.1220	1.405	5	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,2|C<4>,5|C<3>}	C(CC[5]C)(OC)(O)	120.8210	0.000	1	120.1220	1.405	5	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){1|H<1>,3|C<4>,5|C<3>}	C(CC[5]C)(OC)(O)	121.3380	0.000	1	120.1220	1.405	5	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]2)(N[5]C[6a]C[5])(CCC){3|C<4>,5|C<3>}	C(CC[5]C)(OC)(O)	120.3690	0.000	1	120.1220	1.405	5	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,5]-4:N[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,5]N[5])(CH3)(COO)	C[5](C[5,5]C[5]N[5]S[5])(N[5]C[6a]C[5])(CCC){1|N<2>,2|C<4>,5|C<3>}	C(CC[5]C)(OC)(O)	121.9735	0.405	2	121.9735	0.164	2	120.6510	1.780	7	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC)	C(CC[5]C)(OH)(O)	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(OH)(O)	119.9450	0.000	1	119.9450	0.000	1	119.9450	0.000	1	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:2:1:	C[5]-3:P-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(PC[6a]3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP)	C(CC[5]P)(OC)(O)	C(C[5]C[5]2)(PC[6a]3)(COO)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCP){2|C<3>,2|H<1>}	C(CC[5]P)(OC)(O)	121.7290	2.595	2	121.7290	6.734	2	121.7290	6.734	2	120.7960	2.225	10	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,5]-4:C[5,6]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	C(CC[5]C)(CCO)(H)	125.4060	0.000	1	124.7023	0.389	3	124.7023	0.389	3	124.7023	0.389	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:3:1:	C[5]-3:C-4:C-3:	C[5,5]-4:C[5,6]-3:C-3:	C-3:C-3:H-1:	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC)	C(CC[5]C)(CCO)(H)	C(C[5]C[5,5]C[5,6])(CH3)(CCH)	C[5](C[5,5]C[5,5,6,6]O[5]H)(C[5,6]C[5,3x6]C[6])(CCC){2|C<3>,2|H<1>,3|C<4>}	C(CC[5]C)(CCO)(H)	124.3505	0.190	2	124.7023	0.389	3	124.7023	0.389	3	124.7023	0.389	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[5]C[5]2)(CBrHH)(CCH)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC)	C(CC[5]C)(CCHH)(H)	C(C[5]C[5]2)(CBrHH)(CCH)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]C)(CCC){1|O<1>,2|C<3>}	C(CC[5]C)(CCHH)(H)	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	120.7680	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	3:4:3:	C[5]-3:C-4:C-3:	S[5]-4:C[5]-3:C-3:	C-3:C-4:C-3:	C(C[5]C[5]S[5])(CC3)(CCC)	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC)	C(CC[5]C)(CH3)(CCH)	C(C[5]C[5]S[5])(CC3)(CCC)	C[5](S[5]C[5]OO)(C[5]C[5]H)(CCC){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]C)(CH3)(CCH)	118.4140	0.000	1	118.4140	0.000	1	118.4140	0.000	1	118.4140	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	4:3:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[5]2H)(C[5]C[5]H)(CCC){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HH)(CC[5]C)(H)	128.2680	0.000	1	128.2680	0.000	1	125.1643	7.238	3	125.1643	7.238	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:3:3:	4:3:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC)	C(CC[6a]HH)(CC[5]C)(H)	C(C[5]C[5]2)(CH3)(CCH)	C[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(CCC){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(CC[6a]HH)(CC[5]C)(H)	123.6125	0.163	2	123.6125	0.027	2	125.1643	7.238	3	125.1643	7.238	3	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:4:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6]C[5])(CCHH)(COO)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5,6]C[5])(CCHH)(COO)	C[5](C[5,6]C[5,6]C[6]Os)(C[5]C[5]HH)(CCC){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]C)(OC)(O)	125.3770	0.000	1	125.3770	0.000	1	125.3770	0.000	1	122.1330	5.389	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:4:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CC[6a]HH)(COO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC)	C(CC[5]C)(OC)(O)	C(C[5]C[5]2)(CC[6a]HH)(COO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(CCC){1|C<3>,1|H<1>,1|N<2>}	C(CC[5]C)(OC)(O)	120.5525	0.801	2	120.5525	0.642	2	121.0517	1.068	3	122.1330	5.389	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:4:3:	3:2:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C-3:O-2:O-1:	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC)	C(CC[5]C)(OH)(O)	C(C[5]C[5]2)(CH3)(COO)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCC){1|S<4>,2|H<1>}	C(CC[5]C)(OH)(O)	122.0500	0.000	1	122.0500	0.000	1	121.0517	1.068	3	122.1330	5.389	4	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	3:4:3:	4:4:3:	3:4:1:	C[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C-3:C-4:O-1:	C(C[5]C[5]2)(CH3)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC)	C(CC[5]C)(CCHH)(O)	C(C[5]C[5]2)(CH3)(CCO)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCC){2|C<3>,2|H<1>}	C(CC[5]C)(CCHH)(O)	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	4:3:3:	2:2:3:	4:3:3:	P-4:C[5]-3:C-3:	S[5]-2:S[5]-2:C-3:	P-4:C[5]-3:C-3:	C(PC[6a]2Mo)(C[5]S[5]2)(CC[5]P)	C[5](S[5]C[5])2(CCP)	C(PC[6a]2Mo)(C[5]S[5]2)(CC[5]P)	C(PC[6a]2Mo)(C[5]S[5]2)(CC[5]P)	C[5](S[5]C[5])2(CCP){2|C<4>}	C(PC[6a]2Mo)(C[5]S[5]2)(CC[5]P)	121.4765	0.196	2	121.4765	0.038	2	121.4765	0.038	2	121.4765	0.038	2	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	4:3:3:	3:2:3:	3:2:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:S[5]-2:C-3:	C-3:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C)	C(CC[5]2)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[5]N[5]S[5])(COO)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]C){2|C<4>}	C(CC[5]2)(OC)(O)	118.0150	0.000	1	118.0150	0.000	1	118.0150	0.000	1	118.0150	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	4:3:3:	3:3:2:	3:2:1:	C[5,6]-4:C[5]-3:C-3:	C[5]-3:C-3:O[5]-2:	C-3:O-2:O-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	C[5](C[5]C[5]H)(CC[5,6]C)(O[5]C[5])	C(CC[5,6]C[5])(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]O[5])(COO)	C[5](C[5]C[5]H)(CC[5,6]C)(O[5]C[5]){1|C<4>,1|O<1>}	C(CC[5,6]C[5])(OC)(O)	117.1740	0.000	1	117.1740	0.000	1	117.1740	0.000	1	117.1740	0.000	1	125.4532	20.035	1370	125.4573	19.972	1376
930	818	930	0:SP2_SP2_SP2	C	C[5]	C	4:3:3:	3:3:3:	3:4:1:	C[5]-4:C[5]-3:C-3:	N[5]-3:N[5]-3:C-3:	C-3:C-4:O-1:	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[5]C)	C(CC[5]2)(CHHO)(O)	C(C[5]C[5]2Fe)(C[5]N[5]2)(CCO)	C[5](N[5]C[6a]C[5])2(CC[5]C){2|H<1>,4|C<3>}	C(CC[5]2)(CHHO)(O)	116.7850	0.000	2	116.7850	0.000	2	116.7850	0.000	2	116.7850	0.000	2	125.4532	20.035	1370	125.4573	19.972	1376