930	486	727	0:SP2_SP2_SP3	C	C[3,6]	C[5a]	4:3:3:	4:4:3:3:	3:3:3:	C[3,6]-4:C[5a]-3:C[5a]-3:	C[3,4,6]-4:O[3,4]-4:C[6]-3:C-3:	C-3:N[5a]-3:C[5a]-3:	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2)	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H)	C(C[3,6]C[3,4,6]O[3,4]C[6])(C[5a]C[5a]N[5a])2	C[3,6](C[3,4,6]C[4,4,6]O[3,4]H)(O[3,4]C[3,4,6]C[4,4]H)(C[6]C[6]H)(CC[5a]2){1|C<4>,1|H<2>,4|H<1>}	C[5a](CC[3,6]C[5a])(N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	117.9715	2.128	2	117.9715	4.527	2	117.9715	4.527	2	117.9715	4.527	2	117.9715	4.527	2	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:3:4:	4:4:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[3]-4:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3])	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	118.7301	1.482	20	118.7301	2.196	20	118.2647	3.668	40	118.2647	3.668	40	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:3:4:	4:4:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[3]-4:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3])	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	119.2048	3.310	4	119.2048	10.957	4	118.2647	3.668	40	118.2647	3.668	40	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:3:4:	4:4:3:1:	3:3:3:	C[5a]-3:C[5a]-3:C[3]-4:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3])	C(C[5a]C[5a]N[5a])2(C[3]C[3]2H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5a]2)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CC[5a]C[3]){1|C<3>,1|H<1>}	117.4478	1.825	16	117.4478	3.329	16	118.2647	3.668	40	118.2647	3.668	40	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a]-3:N[5a]-2:C-3:	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O)	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[3]O){2|H<1>}	112.9025	1.120	4	112.9025	1.255	4	112.9025	1.255	4	112.9025	1.255	4	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:4:1:	4:4:3:1:	3:3:3:	C[5a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CC[3]O){1|H<1>,3|C<3>}	117.9530	0.000	1	117.9530	0.000	1	116.3685	1.843	4	116.3685	1.843	4	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:4:1:	4:4:3:1:	3:3:3:	C[5a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	N[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O)	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CC[3]O){1|C<2>,1|C<4>,2|C<3>}	115.8403	1.045	3	115.8403	1.091	3	116.3685	1.843	4	116.3685	1.843	4	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	3:4:3:	4:4:3:1:	3:3:3:	C[5a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[3]C){2|C<3>}	118.8750	0.000	1	118.8750	0.000	1	118.8750	0.000	1	118.8750	0.000	1	117.7295	5.522	50	117.7388	5.396	52
930	486	727	0:SP2_SP2_SP3	C	C[3]	C[5a]	4:3:1:	4:2:3:1:	3:3:3:	C[3]-4:C[5a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O)	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[3]O){1|H<1>}	119.9280	0.000	1	119.9280	0.000	1	119.9280	0.000	1	119.9280	0.000	1	117.7295	5.522	50	117.7388	5.396	52
930	486	762	0:SP2_SP2_SP3	C	C[3]	C[6]	3:4:3:	4:4:3:1:	2:3:2:	C[6]-3:C[3]-4:N[5]-3:	C[3]-4:C[3]-4:C-3:H-1:	O[6]-2:C-3:N[6]-2:	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[6](O[6]C[6,6a])(CC[3]N[5])(N[6]C[6])	C(C[6]N[6]O[6])(C[3]C[3]2H)(N[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[6]N[5])(H)	C[6](O[6]C[6,6a])(CC[3]N[5])(N[6]C[6]){1|H<1>,2|C<3>}	122.2540	0.000	1	122.2540	0.000	1	122.2540	0.000	1	122.2540	0.000	1	126.1395	50.721	4	126.1395	50.721	4
930	486	762	0:SP2_SP2_SP3	C	C[3]	C[6]	4:3:1:	4:3:3:1:	4:3:3:	C[3]-4:C[6]-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[3]O)	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[3]O){1|C<4>,4|H<1>}	119.2060	0.000	1	119.2060	0.000	1	119.2060	0.000	1	119.2060	0.000	1	126.1395	50.721	4	126.1395	50.721	4
930	486	762	0:SP2_SP2_SP3	C	C[3]	C[6]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[6]-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	C[6](C[6]C[6]C)(C[6]C[6]H)(CC[3]H)	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	C[6](C[6]C[6]C)(C[6]C[6]H)(CC[3]H){1|Si<4>,2|H<1>}	135.4520	0.000	1	135.4520	0.000	1	135.4520	0.000	1	135.4520	0.000	1	126.1395	50.721	4	126.1395	50.721	4
930	486	762	0:SP2_SP2_SP3	C	C[3]	C[6]	4:3:2:	4:4:3:1:	4:4:3:	C[3]-4:C[6]-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	C[6](C[6]C[6]HH)2(CC[3]O)	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	C[6](C[6]C[6]HH)2(CC[3]O){1|C<4>,4|H<1>}	127.6460	0.000	1	127.6460	0.000	1	127.6460	0.000	1	127.6460	0.000	1	126.1395	50.721	4	126.1395	50.721	4
930	486	790	0:SP2_SP-NON_SP3	C	C[3]	Cl	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:Cl-1:	C[3]-4:C[3]-4:C-3:Cl-1:	C-3:	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl)	Cl(CC[3]C)	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	Cl(CC[3]C)	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1	111.5590	0.000	1
930	486	813	0:SP2_SP2_SP3	C	C[3,5]	N[5a]	4:3:2:	5:2:2:3:	3:3:3:	C[3,5]-4:N[5a]-3:O-2:	C[3,4,5]-5:H[3]-2:C[5]-2:C-3:	C[5a,6a]-3:C[5a,6a]-3:C-3:	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O)	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O){1|H<2>,3|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])2(CC[3,5]O){2|H<1>,4|C<3>}	110.6330	0.000	1	110.6330	0.000	1	110.6330	0.000	1	110.6330	0.000	1	110.6330	0.000	1	115.6787	6.745	7
930	486	813	0:SP2_SP2_SP3	C	C[3]	N[5a]	3:4:1:	3:2:3:1:	3:2:3:	N[5a]-3:C[3]-4:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C[5a]-3:N[5a]-2:C-3:	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O)	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	N[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6])(CC[3]O){2|C<4>}	115.4550	0.000	1	115.4550	0.000	1	115.4550	0.000	1	115.4550	0.000	1	116.5197	2.153	6	115.6787	6.745	7
930	486	813	0:SP2_SP2_SP3	C	C[3]	N[5a]	3:4:1:	4:4:3:1:	3:3:3:	N[5a]-3:C[3]-4:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	117.5340	0.000	1	117.5340	0.000	1	117.5340	0.000	1	117.3875	0.276	4	116.5197	2.153	6	115.6787	6.745	7
930	486	813	0:SP2_SP2_SP3	C	C[3]	N[5a]	3:4:1:	4:4:3:1:	3:3:3:	N[5a]-3:C[3]-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	118.0680	0.000	1	118.0680	0.000	1	118.0680	0.000	1	117.3875	0.276	4	116.5197	2.153	6	115.6787	6.745	7
930	486	813	0:SP2_SP2_SP3	C	C[3]	N[5a]	3:4:1:	4:4:3:1:	3:3:3:	N[5a]-3:C[3]-4:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O)	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]O)(CC[3]O){1|H<1>,2|C<3>}	116.9740	0.010	2	116.9740	0.000	2	116.9740	0.000	2	117.3875	0.276	4	116.5197	2.153	6	115.6787	6.745	7
930	486	813	0:SP2_SP2_SP3	C	C[3]	N[5a]	3:4:3:	4:4:3:1:	3:3:3:	N[5a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[3]C){1|H<1>}	114.1130	0.000	1	114.1130	0.000	1	114.1130	0.000	1	114.1130	0.000	1	116.5197	2.153	6	115.6787	6.745	7
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	3:4:1:	4:4:3:1:	3:3:3:	C[5]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:N[5]-3:C-3:	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[3]H)	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[3]H){1|H<1>,1|O<1>,2|C<3>}	130.9085	0.986	2	130.9085	0.973	2	130.9085	0.973	2	130.9085	0.973	2	122.8826	14.348	14	122.8826	14.348	14
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	3:4:4:	4:4:3:1:	3:3:3:	C[5]-3:C[3]-4:C[3]-4:	C[3]-4:C[3]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-3:	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[3]2)	C(C[5]C[5,6a]C[5])(C[3]C[3]2H)2	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[3]2){3|C<3>}	121.4190	0.445	2	121.4190	0.198	2	121.4190	0.198	2	121.4190	0.198	2	122.8826	14.348	14	122.8826	14.348	14
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	4:3:1:	4:2:3:4:	4:3:3:	C[3]-4:C[5]-3:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C[5]-4:C[5]-3:C-3:	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O)	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[3]O){1|O<1>,2|H<1>}	117.2350	0.000	1	117.2350	0.000	1	117.2350	0.000	1	117.2350	0.000	1	122.8826	14.348	14	122.8826	14.348	14
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[3]C[3]2H)(C[5]C[5]2)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[3]H)	C(C[3]C[3]2H)(C[5]C[5]2)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[3]H){1|H<1>,3|C<3>}	124.7530	0.000	1	124.7530	0.000	1	124.7530	0.000	1	124.7530	0.000	1	122.8826	14.348	14	122.8826	14.348	14
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	4:4:3:	4:4:3:1:	3:3:3:	C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[3]2)	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[3]2){1|C<3>}	121.5615	1.029	6	121.5615	1.058	6	121.7143	0.847	8	121.7143	0.847	8	122.8826	14.348	14	122.8826	14.348	14
930	486	818	0:SP2_SP2_SP3	C	C[3]	C[5]	4:4:3:	4:4:3:1:	3:3:3:	C[3]-4:C[3]-4:C[5]-3:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5]C[5]C)(C[5]S[5]O)(CC[3]2)	C(C[3]C[3]2H)2(C[5]C[5]2)	C[3](C[3]C[3]HH)2(CC[3]C[5])(H)	C[5](C[5]C[5]C)(C[5]S[5]O)(CC[3]2){1|O<1>}	122.1725	0.276	2	122.1725	0.076	2	121.7143	0.847	8	121.7143	0.847	8	122.8826	14.348	14	122.8826	14.348	14
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	3:4:4:3:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[3]O)	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[3]O){1|O<2>,4|H<1>}	118.1350	0.000	1	118.1350	0.000	1	118.1350	0.000	1	118.1350	0.000	1	118.6953	0.278	8	118.6953	0.278	8
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	4:2:3:4:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C[6]-4:C[6]-4:C-3:	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O)	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O){1|C<4>,1|N<3>,3|H<1>}	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	118.4270	0.000	1	118.6953	0.278	8	118.6953	0.278	8
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	4:3:4:3:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O)	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[3]O){2|C<4>,3|H<1>}	118.4850	0.000	1	118.4850	0.000	1	118.3870	0.019	2	118.3870	0.019	2	118.6953	0.278	8	118.6953	0.278	8
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	4:3:4:3:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C[6]-4:C[6]-4:C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	N[6](C[6]C[6]HH)2(CC[3]O)	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	N[6](C[6]C[6]HH)2(CC[3]O){1|C<4>,4|H<1>}	118.2890	0.000	1	118.2890	0.000	1	118.3870	0.019	2	118.3870	0.019	2	118.6953	0.278	8	118.6953	0.278	8
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[3]O)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[3]O){1|O<2>,4|H<1>}	119.3140	0.000	2	119.3140	0.000	2	119.0565	0.276	4	119.0565	0.276	4	118.6953	0.278	8	118.6953	0.278	8
930	486	856	0:SP2_SP2_SP3	C	C[3]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	N[6](C[6]C[6a]C[6]H)2(CC[3]O)	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	N[6](C[6]C[6a]C[6]H)2(CC[3]O){1|C<4>,3|H<1>,5|C<3>}	118.7990	0.750	2	118.7990	0.562	2	119.0565	0.276	4	119.0565	0.276	4	118.6953	0.278	8	118.6953	0.278	8
930	486	863	0:SP2_SP2_SP3	C	C[3,3,5]	O	4:2:1:	4:4:12:3:	3:	C[3,3,5]-4:O-2:O-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C-3:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO)	O(CC[3,3,5]O)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO){1|C<3>,6|H<1>}	O(CC[3,3,5]O)	123.8980	0.614	2	123.8980	0.377	2	124.3220	0.896	4	124.3220	0.896	4	124.3220	0.896	4	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,3,5]	O	4:2:1:	4:4:12:3:	3:	C[3,3,5]-4:O-2:O-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C-3:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO)	O(CC[3,3,5]O)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO){1|C<3>,6|H<1>}	O(CC[3,3,5]O)	124.7460	1.261	2	124.7460	1.591	2	124.3220	0.896	4	124.3220	0.896	4	124.3220	0.896	4	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,3]	O	4:2:1:	4:4:4:3:	3:	C[3,3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C[3,3]-4:C-3:	C-3:	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO)	O(CC[3,3]O)	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO){4|H<1>,8|C<4>}	O(CC[3,3]O)	127.4025	0.272	2	127.4025	0.074	2	127.4025	0.074	2	127.4025	0.074	2	127.4025	0.074	2	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,4,5,6]	O	4:2:1:	4:4:4:3:	3:	C[3,4,5,6]-4:O-2:O-1:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:C-3:	C-3:	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO)	O(CC[3,4,5,6]O)	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO){1|C<3>,3|C<4>}	O(CC[3,4,5,6]O)	123.4810	0.232	2	123.4810	0.054	2	123.4810	0.054	2	123.4810	0.054	2	123.4810	0.054	2	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,4,5]	O	4:3:1:	4:4:4:3:	3:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C-3:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	O(CC[3,4,5]N)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NCH)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	O(CC[3,4,5]N)	119.7731	0.659	8	119.7731	0.434	8	119.8942	0.340	13	119.8942	0.340	13	119.8942	0.340	13	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,4,5]	O	4:3:1:	4:4:4:3:	3:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C-3:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	O(CC[3,4,5]N)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]C)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){1|H<1>,2|C<3>}	O(CC[3,4,5]N)	119.9430	0.328	4	119.9430	0.107	4	119.8942	0.340	13	119.8942	0.340	13	119.8942	0.340	13	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,4,5]	O	4:3:1:	4:4:4:3:	3:	C[3,4,5]-4:N-3:O-1:	C[3,4,5]-4:C[3,4,5]-4:C[3,5,5]-4:C-3:	C-3:	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO)	O(CC[3,4,5]N)	C(C[3,4,5]C[3,4,5]2C[3,5,5])(NC[6]H)(O)	C[3,4,5](C[3,4,5]C[3,4,5]C[3,5,5]H)2(C[3,5,5]C[3,4,5]C[5,5]H)(CNO){4|H<1>}	O(CC[3,4,5]N)	120.6670	0.000	1	120.6670	0.000	1	119.8942	0.340	13	119.8942	0.340	13	119.8942	0.340	13	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5,6]	O	4:2:1:	4:4:4:3:	3:	C[3,5,5,6]-4:O-2:O-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:C-3:	C-3:	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO)	O(CC[3,5,5,6]O)	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[3,5,5,6]O)	123.1790	0.000	1	123.1790	0.000	1	123.1790	0.000	1	123.1790	0.000	1	123.1790	0.000	1	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5,5]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	O(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	O(CC[3,5,5]O)	124.4440	0.000	1	124.4440	0.000	1	124.4440	0.000	1	123.5357	0.907	3	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5,5]-4:O-2:O-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	O(CC[3,5,5]O)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	O(CC[3,5,5]O)	123.6180	0.000	1	123.6180	0.000	1	123.6180	0.000	1	123.5357	0.907	3	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5,5]-4:S-2:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	O(CC[3,5,5]S)	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	O(CC[3,5,5]S)	122.5450	0.000	1	122.5450	0.000	1	122.5450	0.000	1	123.5357	0.907	3	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O)	O(CC[3,5,5]C[6a])	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2C)(CC[6a]O){4|C<3>}	O(CC[3,5,5]C[6a])	119.7225	0.978	2	119.7225	0.956	2	119.3583	0.876	3	119.7234	0.695	5	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O)	O(CC[3,5,5]C[6a])	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2N)(CC[6a]O){4|C<3>}	O(CC[3,5,5]C[6a])	118.6300	0.000	1	118.6300	0.000	1	119.3583	0.876	3	119.7234	0.695	5	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O)	O(CC[3,5,5]C[6a])	C(C[3,5,5]C[3,5]2C[5,5])(C[6a]C[6a]2)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]C)(C[3,5]C[3,5]C[5]H)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[3,5,5]C[6a])	120.3920	0.000	1	120.3920	0.000	1	120.3920	0.000	1	119.7234	0.695	5	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5,5]-4:N-3:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO)	O(CC[3,5,5]N)	C(C[3,5,5]C[3,5]2C[5,5])(NCH)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(CNO){4|C<3>}	O(CC[3,5,5]N)	120.1500	0.000	1	120.1500	0.000	1	120.1500	0.000	1	119.7234	0.695	5	121.1530	4.549	8	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:2:1:	4:4:4:3:	3:	C[3,5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	O(CC[3,5,6]O)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[3,5,6]O)	122.1480	2.154	2	122.1480	4.639	2	122.1480	4.639	2	122.1480	4.639	2	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:3:1:	4:4:3:3:	3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-3:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O)	O(CC[3,5,6]C[6a])	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]C)(CC[6a]O){1|C<2>,1|C<4>}	O(CC[3,5,6]C[6a])	119.6930	0.000	1	119.6930	0.000	1	119.6930	0.000	1	119.6930	0.000	1	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:3:1:	4:4:4:3:	3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O)	O(CC[3,5,6]C[6a])	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[5a]H)(CC[6a]O){1|N<2>,1|S<2>,2|C<3>,2|H<1>}	O(CC[3,5,6]C[6a])	121.3820	0.000	1	121.3820	0.000	1	121.1550	0.103	2	119.7858	2.654	4	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:3:1:	4:4:4:3:	3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[3,6,6]-4:C[5,6]-4:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O)	O(CC[3,5,6]C[6a])	C(C[3,5,6]C[3,5,6]C[3,6,6]C[5,6])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[3,6,6]C[5,6]H)(C[3,6,6]C[3,5,6]C[6,6]H)(C[5,6]C[5,6,6]C[6]H)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	O(CC[3,5,6]C[6a])	120.9280	0.000	1	120.9280	0.000	1	121.1550	0.103	2	119.7858	2.654	4	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:3:1:	4:4:4:3:	3:	C[3,5,6]-4:C[6a]-3:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O)	O(CC[3,5,6]C[6a])	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(C[6a]C[6a]2)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CC[6a]O){1|C<3>,2|H<1>}	O(CC[3,5,6]C[6a])	118.4165	0.600	2	118.4165	0.360	2	118.4165	0.360	2	119.7858	2.654	4	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:4:1:	4:4:4:3:	3:	C[3,5,6]-4:C-4:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C-3:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO)	O(CC[3,5,6]C)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(CH3)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[3,5,6]C)	119.9970	0.567	2	119.9970	0.322	2	119.9970	0.322	2	119.9970	0.322	2	120.3473	2.668	9	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO)	O(CC[3,5]H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	O(CC[3,5]H)	124.2250	0.000	1	124.2250	0.000	1	124.2250	0.000	1	124.6232	0.192	4	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	O(CC[3,5]H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	O(CC[3,5]H)	124.8030	0.593	2	124.8030	0.351	2	124.7560	0.182	3	124.6232	0.192	4	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	O(CC[3,5]H)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO){2|H<1>,4|C<3>}	O(CC[3,5]H)	124.6620	0.000	1	124.6620	0.000	1	124.7560	0.182	3	124.6232	0.192	4	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:3:4:3:	3:	C[3,5]-4:O-2:O-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C-3:	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	O(CC[3,5]O)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[3,5]O)	122.7855	0.177	2	122.7855	0.032	2	122.5837	0.138	3	122.5837	0.138	3	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:3:4:3:	3:	C[3,5]-4:O-2:O-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C-3:	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	O(CC[3,5]O)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[3,5]O)	122.1800	0.000	1	122.1800	0.000	1	122.5837	0.138	3	122.5837	0.138	3	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C-3:	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	O(CC[3,5]O)	123.3380	0.000	1	123.3380	0.000	1	123.3380	0.000	1	123.3380	0.000	1	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	O(CC[3,5]O)	124.4560	0.000	1	124.4560	0.000	1	124.4560	0.000	1	123.4660	0.767	3	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:N[3]-3:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>}	O(CC[3,5]O)	123.1500	0.000	1	123.1500	0.000	1	123.1500	0.000	1	123.4660	0.767	3	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C-3:	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	O(CC[3,5]O)	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[3,5]O)	122.7920	0.000	1	122.7920	0.000	1	122.7920	0.000	1	123.4660	0.767	3	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:2:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[3,5]O)	123.6810	0.000	1	123.6810	0.000	1	123.6810	0.000	1	124.4660	1.232	2	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:2:3:	3:	C[3,5]-4:O-2:O-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[3,5]O)	125.2510	0.000	1	125.2510	0.000	1	125.2510	0.000	1	124.4660	1.232	2	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[3,5]O)	123.1320	0.000	1	123.1320	0.000	1	123.1320	0.000	1	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)	125.6890	0.000	1	125.6890	0.000	1	125.0200	0.463	3	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,6|C<3>}	O(CC[3,5]O)	125.0420	0.000	1	125.0420	0.000	1	125.0200	0.463	3	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)	124.3290	0.000	1	124.3290	0.000	1	125.0200	0.463	3	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	O(CC[3,5]O)	124.5470	0.000	1	124.5470	0.000	1	124.5470	0.000	1	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	O(CC[3,5]O)	125.5230	0.158	2	125.5230	0.025	2	124.3987	3.805	3	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[3,5]O)	122.1500	0.000	1	122.1500	0.000	1	124.3987	3.805	3	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	O(CC[3,5]O)	125.3070	0.000	1	124.7605	0.597	2	124.7605	0.597	2	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)	124.2140	0.000	1	124.7605	0.597	2	124.7605	0.597	2	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[3,5]O)	124.3050	0.000	1	124.3050	0.000	1	124.3050	0.000	1	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	O(CC[3,5]O)	122.3060	0.000	1	122.3060	0.000	1	123.7378	1.256	6	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	O(CC[3,5]O)	124.4370	0.000	1	124.4370	0.000	1	123.7378	1.256	6	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	O(CC[3,5]O)	123.4725	1.406	2	123.4725	1.978	2	123.7378	1.256	6	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	O(CC[3,5]O)	125.0110	0.000	1	125.0110	0.000	1	123.7378	1.256	6	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	O(CC[3,5]O)	123.7280	0.000	1	123.7280	0.000	1	123.7378	1.256	6	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)	125.5770	0.089	2	125.5770	0.008	2	125.0138	0.270	5	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(CC[3,5]O)	124.6383	0.085	3	124.6383	0.007	3	125.0138	0.270	5	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:	C[3,5]-4:O-2:O-1:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	C-3:	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	O(CC[3,5]O)	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	O(CC[3,5]O)	122.4190	0.000	1	122.4190	0.000	1	122.4190	0.000	1	124.3337	1.267	23	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO){1|O<2>,1|W<6>,2|C<4>,3|C<3>}	O(CC[3,5]O)	123.8280	0.000	1	123.8280	0.000	1	124.3770	0.603	2	124.3076	0.175	5	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO){1|C<3>,1|O<2>,1|W<6>,2|C<4>}	O(CC[3,5]O)	124.9260	0.000	1	124.9260	0.000	1	124.3770	0.603	2	124.3076	0.175	5	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	O(CC[3,5]O)	124.4050	0.000	1	124.4050	0.000	1	124.4050	0.000	1	124.3076	0.175	5	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[3,5]O)	124.3500	0.000	1	124.3500	0.000	1	124.3500	0.000	1	124.3076	0.175	5	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:	C[3,5]-4:O-2:O-1:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	O(CC[3,5]O)	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	O(CC[3,5]O)	124.0290	0.000	1	124.0290	0.000	1	124.0290	0.000	1	124.3076	0.175	5	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:3:4:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C-3:	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]N[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[3]C[5])(C[5]N[5]HH)(CC[6a]O){2|H<1>,3|C<3>}	O(CC[3,5]C[6a])	120.5095	0.182	2	120.5095	0.033	2	120.5095	0.033	2	120.5095	0.033	2	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:2:3:	3:	C[3,5]-4:N-3:O-1:	C[3,5]-4:C[5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO)	O(CC[3,5]N)	C(C[3,5]C[3,5]C[5]O[3])(NC[6a]H)(O)	C[3,5](C[3,5]C[6a]C[5]O[3])(C[5]O[5]CO)(O[3]C[3,5])(CNO){1|O<2>,3|C<3>}	O(CC[3,5]N)	119.1460	0.000	1	119.1460	0.000	1	119.1460	0.000	1	119.1460	0.000	1	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|C<4>,1|H<1>,4|C<3>}	O(CC[3,5]C[6a])	120.3070	0.000	1	120.4467	0.044	3	120.4467	0.044	3	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,1|N<3>,4|C<3>}	O(CC[3,5]C[6a])	120.6890	0.000	1	120.4467	0.044	3	120.4467	0.044	3	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]O){1|H<1>,5|C<3>}	O(CC[3,5]C[6a])	120.3440	0.000	1	120.4467	0.044	3	120.4467	0.044	3	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]O)(CC[6a]O){1|S<4>,2|H<1>}	O(CC[3,5]C[6a])	121.3300	0.000	1	121.3300	0.000	1	120.6107	0.389	3	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]S)(CC[6a]O){2|H<1>}	O(CC[3,5]C[6a])	120.2510	0.045	2	120.2510	0.002	2	120.6107	0.389	3	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:S[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5]C[3]S[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(S[5]C[5]O)(CC[6a]O){4|H<1>}	O(CC[3,5]C[6a])	120.8410	0.000	1	120.8410	0.000	1	120.8410	0.000	1	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N-3:O-1:	C[3,5,6]-4:C[3]-4:N[5]-3:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO)	O(CC[3,5]N)	C(C[3,5]C[3,5,6]C[3]N[5])(NCO)(O)	C[3,5](C[3,5,6]C[6,6a]C[5,6]C[3])(C[3]C[3,5,6]HH)(N[5]C[5]C)(CNO){1|N<3>,2|C<3>,3|H<1>}	O(CC[3,5]N)	122.0800	0.000	1	122.0800	0.000	1	122.0800	0.000	1	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:3:3:	3:	C[3,5]-4:N-3:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO)	O(CC[3,5]N)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(NCC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(CNO){2|H<1>,4|C<3>}	O(CC[3,5]N)	119.9300	0.000	1	119.9300	0.000	1	119.9300	0.000	1	120.6692	0.449	9	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	O(CC[3,5]C[6a])	122.1800	0.000	1	122.1800	0.000	1	120.9990	2.790	2	120.9990	2.790	2	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O)	O(CC[3,5]C[6a])	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[6a]O){1|S<4>,2|H<1>}	O(CC[3,5]C[6a])	119.8180	0.000	1	119.8180	0.000	1	120.9990	2.790	2	120.9990	2.790	2	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:4:1:	4:4:2:3:	3:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|C<3>,1|C<4>,5|H<1>}	O(CC[3,5]C)	119.7970	0.000	1	120.3341	0.334	10	120.4616	0.479	11	120.4616	0.479	11	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:4:1:	4:4:2:3:	3:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){1|O<2>,2|C<4>,4|H<1>}	O(CC[3,5]C)	120.2370	0.000	1	120.3341	0.334	10	120.4616	0.479	11	120.4616	0.479	11	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:4:1:	4:4:2:3:	3:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CH3)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	O(CC[3,5]C)	120.4134	0.616	8	120.3341	0.334	10	120.4616	0.479	11	120.4616	0.479	11	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:4:1:	4:4:2:3:	3:	C[3,5]-4:C-4:O-1:	C[5,6]-4:C[3,5]-4:O[3]-2:C-3:	C-3:	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO)	O(CC[3,5]C)	C(C[3,5]C[3,5]C[5,6]O[3])(CHHO)(O)	C[3,5](C[5,6]C[5,6]C[6]C)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(CCO){2|C<4>,5|H<1>}	O(CC[3,5]C)	121.7370	0.000	1	121.7370	0.000	1	120.4616	0.479	11	120.4616	0.479	11	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,5]	O	4:4:1:	4:4:4:3:	3:	C[3,5]-4:C-4:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO)	O(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CCHH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	O(CC[3,5]C)	118.8530	0.000	1	118.8530	0.000	1	118.8530	0.000	1	118.8530	0.000	1	122.7200	4.181	67	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:1:1:	4:4:4:3:	3:	C[3,6,6]-4:H-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C-3:	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO)	O(CC[3,6,6]H)	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO){1|C<4>,4|C<3>,5|H<1>}	O(CC[3,6,6]H)	124.5670	0.000	1	124.5670	0.000	1	124.5670	0.000	1	124.2720	0.071	3	124.4206	0.428	5	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:1:1:	4:4:4:3:	3:	C[3,6,6]-4:H-1:O-1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C-3:	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO)	O(CC[3,6,6]H)	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO){1|O<1>,1|O<2>,2|C<3>,4|C<4>,5|H<1>}	O(CC[3,6,6]H)	124.1245	0.105	2	124.1245	0.011	2	124.1245	0.011	2	124.2720	0.071	3	124.4206	0.428	5	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:2:1:	4:4:2:3:	3:	C[3,6,6]-4:O-2:O-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-3:	C-3:	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO)	O(CC[3,6,6]O)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[3,6,6]O)	123.8060	0.000	1	123.8060	0.000	1	123.8060	0.000	1	123.8060	0.000	1	124.4206	0.428	5	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6,6]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO)	O(CC[3,6,6]O)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	O(CC[3,6,6]O)	125.4810	0.000	1	125.4810	0.000	1	125.4810	0.000	1	125.4810	0.000	1	124.4206	0.428	5	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	3:4:4:3:	3:	C[3,6]-4:O-2:O-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C-3:	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	O(CC[3,6]O)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CC[3,6]O)	125.8340	0.000	1	125.8340	0.000	1	125.8340	0.000	1	125.8340	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:2:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[3,6]O)	123.1980	0.000	1	123.1980	0.000	1	123.1980	0.000	1	123.1980	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	O(CC[3,6]O)	123.3470	0.000	1	123.3470	0.000	1	123.3470	0.000	1	123.3470	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:4:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C-3:	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	O(CC[3,6]O)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	O(CC[3,6]O)	123.3480	0.000	1	123.3480	0.000	1	123.3480	0.000	1	123.8175	0.441	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:4:3:	3:	C[3,6]-4:O-2:O-1:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	C-3:	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	O(CC[3,6]O)	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	O(CC[3,6]O)	124.2870	0.000	1	124.2870	0.000	1	124.2870	0.000	1	123.8175	0.441	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[3,6]O)	123.3400	0.000	1	123.3400	0.000	1	123.3400	0.000	1	124.1690	0.516	3	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[3,6]O)	124.6100	0.000	1	124.6100	0.000	1	124.6100	0.000	1	124.1690	0.516	3	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:	C[3,6]-4:O-2:O-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO){1|C<3>,1|O<1>,1|O<2>,1|P<4>,2|C<4>}	O(CC[3,6]O)	124.5570	0.000	1	124.5570	0.000	1	124.5570	0.000	1	124.1690	0.516	3	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	O(CC[3,6]O)	125.7620	0.000	1	125.7620	0.000	1	125.1973	0.384	3	124.3166	1.708	5	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	O(CC[3,6]O)	125.2960	0.000	1	125.2960	0.000	1	125.1973	0.384	3	124.3166	1.708	5	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3,6]O)	124.5340	0.000	1	124.5340	0.000	1	125.1973	0.384	3	124.3166	1.708	5	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[3,6]O)	122.6440	0.000	1	122.6440	0.000	1	122.6440	0.000	1	124.3166	1.708	5	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:	C[3,6]-4:O-2:O-1:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	O(CC[3,6]O)	123.3470	0.000	1	123.3470	0.000	1	123.3470	0.000	1	124.3166	1.708	5	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:4:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CC[3,6]O)	124.6410	0.000	1	124.6410	0.000	1	124.9365	0.175	2	124.9365	0.175	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:4:3:	3:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	O(CC[3,6]O)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	O(CC[3,6]O)	125.2320	0.000	1	125.2320	0.000	1	124.9365	0.175	2	124.9365	0.175	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:3:1:	4:3:4:3:	3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-3:C[3]-4:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O)	O(CC[3,6]C[6a])	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[6]C[6a]N[6])(C[3]C[3,6]CC)(CC[6a]O){1|H<1>,3|C<3>}	O(CC[3,6]C[6a])	119.8740	0.000	1	119.8740	0.000	1	119.8740	0.000	1	119.8740	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:3:1:	4:4:4:3:	3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O)	O(CC[3,6]C[6a])	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]N[6]C)(C[6]C[6,6a]HO)(C[3]C[3,6]HH)(CC[6a]O){1|S<4>,2|C<3>}	O(CC[3,6]C[6a])	118.3200	0.000	1	118.3200	0.000	1	119.1540	1.391	2	119.1540	1.391	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:3:1:	4:4:4:3:	3:	C[3,6]-4:C[6a]-3:O-1:	C[3,6]-4:C[6]-4:C[3]-4:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O)	O(CC[3,6]C[6a])	C(C[3,6]C[3,6]C[3]C[6])(C[6a]C[6a]2)(O)	C[3,6](C[3,6]C[3]O[6]C)(C[6]C[6,6a]HN)(C[3]C[3,6]HH)(CC[6a]O){2|C<3>}	O(CC[3,6]C[6a])	119.9880	0.000	1	119.9880	0.000	1	119.1540	1.391	2	119.1540	1.391	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:4:1:	4:3:2:3:	3:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[6]-3:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO)	O(CC[3,6]C)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(C[6]C[6,6]H)(O[3]C[3,6])(CCO){1|C<3>,1|H<1>,2|C<4>}	O(CC[3,6]C)	118.2570	0.000	1	118.2570	0.000	1	118.2570	0.000	1	118.2570	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:4:1:	4:4:2:3:	3:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO)	O(CC[3,6]C)	C(C[3,6]C[3,6]C[6]O[3])(CH3)(O)	C[3,6](C[3,6]C[6]O[3]H)(C[6]O[6]CH)(O[3]C[3,6])(CCO){1|C<4>,2|H<1>}	O(CC[3,6]C)	119.4300	0.191	2	119.4300	0.036	2	119.4300	0.036	2	119.4300	0.036	2	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3,6]	O	4:4:1:	4:4:3:3:	3:	C[3,6]-4:C-4:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO)	O(CC[3,6]C)	C(C[3,6]C[3,6]C[3]C[6])(CCCH)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]C[6]O)(CCO){1|C<3>,1|O<2>,2|C<4>}	O(CC[3,6]C)	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	118.9450	0.000	1	122.6464	6.702	22	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	3:2:3:1:	3:	N[5a]-3:C[3]-4:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H)	O(CN[5a]C[3])	C(N[5a]C[5a]N[5a])(C[3]C[3]N[3]H)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CN[5a]O)(H){2|C<3>}	O(CN[5a]C[3])	124.3690	0.000	1	124.3690	0.000	1	124.3690	0.000	1	124.3690	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:2:3:4:	3:	N[5]-3:C[3]-4:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C-3:	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	O(CC[3]N[5])	C(N[5]C[5,5,6]N[5])(C[3]C[3]O[3]C)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CN[5]O)(CH3)	O(CC[3]N[5])	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1	120.7480	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:3:3:4:	3:	N[5]-3:C[3]-4:O-1:	C[3]-4:N[3]-3:C-3:C-4:	C-3:	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3)	O(CC[3]N[5])	C(N[5]C[5,5,6]S[5])(C[3]C[3]N[3]C)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CN[5]O)(CH3){2|C<3>}	O(CC[3]N[5])	124.1570	0.000	1	124.1570	0.000	1	124.1570	0.000	1	124.1570	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	O(CC[5a]C[3])	C(C[5a]N[5a,6a]C[5a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5a]O)(H)	O(CC[5a]C[3])	121.0523	0.486	4	121.0523	0.236	4	122.1325	2.689	8	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H)	O(CC[5a]C[3])	C(C[5a]N[5a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[5a]O)(H){2|C<3>}	O(CC[5a]C[3])	123.2127	1.711	4	123.2127	2.926	4	122.1325	2.689	8	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a,6a]C[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	118.8658	0.503	4	118.8658	0.253	4	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	120.2400	0.000	1	120.2400	0.000	1	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	120.8290	1.274	3	120.8290	1.623	3	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(CC[6a]O)(H)	O(CC[6a]C[3])	120.6240	0.000	1	120.6240	0.000	1	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)2(CC[6a]O)(H)	O(CC[6a]C[3])	120.5866	1.122	10	120.5866	1.259	10	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(H)	O(CC[6a]C[3])	119.9080	1.236	2	119.9080	1.528	2	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	120.3131	0.904	7	120.3131	0.817	7	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[3])	120.1063	0.409	3	120.1063	0.167	3	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	119.4594	0.397	5	119.4594	0.158	5	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	121.6360	0.551	4	121.6360	0.304	4	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	119.4400	0.000	1	119.4400	0.000	1	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2H)(O)	C[3](C[3]C[6a]C[3]H)2(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[3])	123.4880	0.000	1	123.4880	0.000	1	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[6a]C[6a]N[6a])(C[3]C[3]2H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)(H)	O(CC[6a]C[3])	121.7925	0.310	2	121.7925	0.096	2	120.3946	1.391	44	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[3]-4:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5,6]2H)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CN[5a]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(CN[5a]C[3])	124.4910	0.000	1	124.4910	0.000	1	124.4910	0.000	1	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[3]-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,5]2H)(O)	C[3](C[3,5]C[3,5]C[5]H)2(CN[5a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CN[5a]C[3])	123.3800	0.000	1	123.3800	0.000	1	123.3800	0.000	1	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[3]-4:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C-3:	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H)	O(CN[5a]C[3])	C(N[5a]C[5a,6a]C[5a])(C[3]C[3,6,6]2H)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(CN[5a]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(CN[5a]C[3])	125.2015	0.114	2	125.2015	0.013	2	125.2015	0.013	2	120.9410	2.872	56	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(CN){2|C<3>}	O(CC[6a]C[3])	116.9650	0.000	1	116.9650	0.000	1	116.9650	0.000	1	116.9650	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CC[6a]O)2	O(CC[6a]C[3])	121.9982	0.181	4	121.9982	0.033	4	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	O(CC[6a]C[3])	120.9330	0.000	1	120.9330	0.000	1	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	O(CC[6a]C[3])	120.3380	0.000	1	120.3380	0.000	1	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	O(CC[6a]C[3])	121.3020	0.000	1	121.3020	0.000	1	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	O(CC[6a]C[3])	122.1305	0.395	2	122.1305	0.156	2	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)2{2|C<3>}	O(CC[6a]C[3])	120.4310	0.361	2	120.4310	0.130	2	121.4263	0.611	11	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO)	O(CC[6a]C[3])	C(C[6a]C[6a]2)(C[3]C[3]2N)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(NOO){2|C<3>}	O(CC[6a]C[3])	119.9740	0.000	2	119.9740	0.000	2	119.9740	0.000	2	121.2028	0.807	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	3:4:1:	4:4:4:3:	3:	N[5,6]-3:C[3]-4:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O)	O(CN[5,6]C[3])	C(N[5,6]C[5,6]2)(C[3]C[3]2C)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5a]HH)(CN[5,6]O){2|C<3>}	O(CN[5,6]C[3])	122.9730	0.000	1	122.9730	0.000	1	122.9730	0.000	1	122.9730	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	3:4:4:3:	3:	C[3]-4:O-1:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(O)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(O)2	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(COO){2|C<3>,2|H<1>}	O(CC[3]O)	117.7645	0.899	2	117.7645	0.808	2	117.7645	0.808	2	117.7645	0.808	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:2:4:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	O(CC[3]H)	C(C[3]C[3]O[3]C)(H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	O(CC[3]H)	123.2355	0.380	2	123.2355	0.144	2	123.2355	0.144	2	123.2355	0.144	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	O(CC[3]H)	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	O(CC[3]H)	122.5310	0.000	1	122.5310	0.000	1	122.5310	0.000	1	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:Br-1:	C-3:	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	O(CC[3]H)	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	O(CC[3]H)	124.7820	0.000	1	124.7820	0.000	1	124.7820	0.000	1	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	O(CC[3]H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	O(CC[3]H)	123.8905	0.603	2	123.8905	0.364	2	123.5083	0.620	3	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	O(CC[3]H)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	O(CC[3]H)	122.7440	0.000	1	122.7440	0.000	1	123.5083	0.620	3	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-3:Br-1:	C-3:	C(C[3]C[3]2Br)(O)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br)	O(CC[3]O)	C(C[3]C[3]2Br)(O)2	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(Br){2|C<3>}	O(CC[3]O)	117.4310	0.710	2	117.4310	0.504	2	117.4310	0.504	2	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:1:	3:	C[3]-4:O-1:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(O)2	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	118.2669	2.218	12	118.2669	4.919	12	118.2669	4.919	12	119.5738	9.325	19	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:3:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	O(CC[3]H)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	O(CC[3]H)	126.5780	0.000	1	126.5780	0.000	1	126.5780	0.000	1	126.5780	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:1:1:	4:4:4:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	O(CC[3]H)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	O(CC[3]H)	123.6540	0.000	1	123.6540	0.000	1	123.6540	0.000	1	123.6540	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	3:	C[3]-4:N-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(NN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	O(CC[3]N)	C(C[3]C[3]N[3]H)(NN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	O(CC[3]N)	123.4350	0.000	1	123.4350	0.000	1	123.4350	0.000	1	125.0577	6.007	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC[6a])(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC[6a])(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	O(CC[3]O)	127.8770	0.000	1	127.8770	0.000	1	125.8690	8.064	2	125.0577	6.007	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OH)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OH)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	O(CC[3]O)	123.8610	0.000	1	123.8610	0.000	1	125.8690	8.064	2	125.0577	6.007	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:2:3:	3:	C[3]-4:O-2:O-1:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C-3:	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	O(CC[3]O)	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	O(CC[3]O)	122.7980	0.000	1	122.7980	0.000	1	122.7980	0.000	1	122.7980	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-3:C[3]-3:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	O(CC[3]O)	121.6250	0.293	2	121.6250	0.086	2	121.6250	0.086	2	121.6250	0.086	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-3:C[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	O(CC[3]O)	124.5590	0.000	1	124.5590	0.000	1	124.5590	0.000	1	124.8554	0.205	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.8495	0.436	4	124.8495	0.190	4	124.7806	0.166	5	124.8554	0.205	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.5050	0.000	1	124.5050	0.000	1	124.7806	0.166	5	124.8554	0.205	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:	C[3]-4:O-2:O-1:	N[3]-3:N[3]-3:C[6a]-3:C-3:	C-3:	C(C[3]C[6a]N[3]2)(OC)(O)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[6a]N[3]2)(OC)(O)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO){2|H<1>,6|C<3>}	O(CC[3]O)	125.5260	0.000	1	125.5260	0.000	1	125.5260	0.000	1	124.8554	0.205	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:2:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	O(CC[3]O)	123.4190	0.000	1	123.4190	0.000	1	123.1675	0.127	2	123.1675	0.127	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:2:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]O[3])(OH)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]O[3])(OH)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	O(CC[3]O)	122.9160	0.000	1	122.9160	0.000	1	123.1675	0.127	2	123.1675	0.127	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:1:	3:	C[3]-4:O-2:O-1:	N[3]-3:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)	125.0235	0.515	2	125.0235	0.266	2	125.0235	0.266	2	125.0235	0.266	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.5390	0.000	1	124.5390	0.000	1	124.5390	0.000	1	124.3890	0.045	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.2390	0.000	1	124.2390	0.000	1	124.2390	0.000	1	124.3890	0.045	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C-3:	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	O(CC[3]O)	124.1060	0.000	1	124.1060	0.000	1	124.1060	0.000	1	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.2377	0.622	3	124.2377	0.387	3	124.0328	0.346	6	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	123.1710	0.000	1	123.1710	0.000	1	124.0328	0.346	6	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.3280	0.000	1	124.3280	0.000	1	124.0328	0.346	6	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	O(CC[3]O)	123.9850	0.000	1	123.9850	0.000	1	124.0328	0.346	6	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:	C[3]-4:O-2:O-1:	N[3]-3:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	O(CC[3]O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	O(CC[3]O)	124.3250	0.000	1	124.3250	0.000	1	124.3250	0.000	1	124.0785	0.258	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:N-2:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	O(CC[3]N)	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]N)	121.4880	0.000	1	121.4880	0.000	1	121.4880	0.000	1	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,5]O[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]O[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	121.2560	0.000	1	121.2560	0.000	1	121.2560	0.000	1	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	O(CC[3]O)	121.7210	0.000	1	121.7210	0.000	1	123.3575	5.356	2	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	O(CC[3]O)	124.9940	0.000	1	124.9940	0.000	1	123.3575	5.356	2	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	O(CC[3]O)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	O(CC[3]O)	122.4400	0.298	2	122.4400	0.089	2	123.6763	2.274	9	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)	123.6618	1.303	6	123.6618	1.699	6	123.6763	2.274	9	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(OC[6])(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	O(CC[3]O)	C(C[3]C[3]O[3]H)(OC[6])(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	O(CC[3]O)	126.2360	0.000	1	126.2360	0.000	1	123.6763	2.274	9	123.2728	2.690	13	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-2:	C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	O(CC[3]O)	122.1990	0.000	1	122.1990	0.000	1	122.1990	0.000	1	122.1990	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	O(CC[3]O)	123.6988	1.323	4	123.6988	1.750	4	124.2188	1.766	6	123.8226	1.847	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]O)	125.2590	0.578	2	125.2590	0.335	2	124.2188	1.766	6	123.8226	1.847	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:S-3:C-3:	C-3:	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	O(CC[3]O)	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	O(CC[3]O)	122.6340	0.574	2	122.6340	0.330	2	122.6340	0.330	2	123.8226	1.847	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]O)	124.9646	1.819	7	124.9646	3.309	7	124.3285	3.809	11	124.3285	3.809	11	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[3]O)	121.8350	0.481	2	121.8350	0.231	2	124.3285	3.809	11	124.3285	3.809	11	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(OC[6])(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]O)	C(C[3]C[3]O[3]C)(OC[6])(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]O)	124.5955	1.611	2	124.5955	2.597	2	124.3285	3.809	11	124.3285	3.809	11	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:2:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.7480	0.000	1	124.7480	0.000	1	124.7480	0.000	1	124.7480	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3,5]H)(OC)(O)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]N[3,5]H)(OC)(O)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	O(CC[3]O)	126.0520	0.000	1	126.0520	0.000	1	126.0520	0.000	1	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]N[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	123.0840	2.652	2	123.0840	7.031	2	123.0840	7.031	2	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[3]O)	125.2190	0.000	1	125.2190	0.000	1	125.1497	0.935	6	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	O(CC[3]O)	124.1020	0.000	1	124.1020	0.000	1	125.1497	0.935	6	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)	126.0905	1.126	2	126.0905	1.269	2	125.1497	0.935	6	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	O(CC[3]O)	124.4500	0.000	1	124.4500	0.000	1	125.1497	0.935	6	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	O(CC[3]O)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	O(CC[3]O)	124.9460	0.000	1	124.9460	0.000	1	125.1497	0.935	6	124.7909	2.487	9	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	O(CC[3]O)	121.6987	0.247	3	121.6987	0.061	3	121.6987	0.061	3	121.6987	0.061	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	O(CC[3]O)	124.2912	0.669	4	124.2912	0.447	4	124.2912	0.447	4	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C-3:	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	O(CC[3]O)	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	O(CC[3]O)	124.0075	0.697	2	124.0075	0.485	2	124.0075	0.485	2	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	123.4930	0.000	1	123.4930	0.000	1	123.4930	0.000	1	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	O(CC[3]O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	O(CC[3]O)	123.9859	1.741	8	123.9859	3.032	8	123.4945	3.190	11	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	O(CC[3]O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	O(CC[3]O)	122.0415	1.865	2	122.0415	3.477	2	123.4945	3.190	11	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	O(CC[3]O)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	O(CC[3]O)	122.4700	0.000	1	122.4700	0.000	1	123.4945	3.190	11	123.7285	2.106	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.7030	0.000	1	124.7030	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)	124.5730	0.000	1	124.5730	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(CC[3]O)	123.5290	0.000	1	123.5290	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,2|O<2>,4|C<3>}	O(CC[3]O)	123.0360	0.000	1	123.0360	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.7705	0.784	2	124.7705	0.615	2	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	125.1810	1.089	4	125.1810	1.187	4	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.1780	0.000	1	124.1780	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	125.2280	0.000	1	125.2280	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	124.8700	0.000	1	124.8700	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	127.4420	0.000	1	127.4420	0.000	1	124.8446	1.313	14	124.8446	1.313	14	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:2:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:I-2:C-3:	C-3:	C(C[3]C[3]2I)(OC)(O)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	O(CC[3]O)	C(C[3]C[3]2I)(OC)(O)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	O(CC[3]O)	124.0110	0.000	1	124.0110	0.000	1	124.0110	0.000	1	122.8070	2.899	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:2:3:	3:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:O[3]-2:C-3:	C-3:	C(C[3]C[3]C[5]O[3])(OC)(O)	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO)	O(CC[3]O)	C(C[3]C[3]C[5]O[3])(OC)(O)	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO){1|C<4>,1|N<3>,2|C<3>}	O(CC[3]O)	121.6030	0.000	1	121.6030	0.000	1	121.6030	0.000	1	122.8070	2.899	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:N-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	O(CC[3]N)	122.2680	0.000	1	122.2680	0.000	1	122.2680	0.000	1	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	B[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]B[3]C[3]H)(OC)(O)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]B[3]C[3]H)(OC)(O)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	O(CC[3]O)	126.8517	0.202	8	126.8517	0.041	8	126.8517	0.041	8	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[3]O)	127.1800	0.516	2	126.7480	0.594	7	126.7480	0.594	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)	127.3070	0.000	1	126.7480	0.594	7	126.7480	0.594	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	O(CC[3]O)	127.0305	0.029	2	126.7480	0.594	7	126.7480	0.594	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	O(CC[3]O)	125.7540	0.690	2	126.7480	0.594	7	126.7480	0.594	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	O(CC[3]O)	122.0530	0.000	1	122.0530	0.000	1	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)	125.4280	0.000	1	125.4945	0.009	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	O(CC[3]O)	125.5610	0.000	1	125.4945	0.009	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	O(CC[3]O)	124.6620	0.000	1	124.5420	0.029	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[3]O)	124.4220	0.000	1	124.5420	0.029	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[3]O)	123.9270	0.000	1	124.6400	1.017	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	O(CC[3]O)	125.3530	0.000	1	124.6400	1.017	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[3]O)	126.0050	0.000	2	126.0050	0.000	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	O(CC[3]O)	124.8490	0.000	1	124.8490	0.000	1	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[3]O)	123.9405	0.634	2	123.9405	0.402	2	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[3]O)	126.6560	0.000	1	126.6560	0.000	1	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	O(CC[3]O)	124.3130	0.000	1	124.3130	0.000	1	124.7939	1.401	14	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	124.0570	0.000	1	124.0570	0.000	1	125.0027	0.366	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	125.2140	0.000	1	125.2140	0.000	1	125.0027	0.366	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[3]O)	125.1545	0.623	2	125.1545	0.388	2	125.0027	0.366	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	125.1463	0.616	3	125.1463	0.380	3	125.0027	0.366	7	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	O(CC[3]O)	124.8505	0.822	4	124.8505	0.676	4	124.8505	0.676	4	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	O(CC[3]O)	125.2040	0.000	1	125.2040	0.000	1	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[3]O)	125.5980	0.000	1	125.4223	0.378	3	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	O(CC[3]O)	124.7390	0.000	1	125.4223	0.378	3	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[3]O)	125.9300	0.000	1	125.4223	0.378	3	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[3]O)	125.9550	0.000	1	125.1695	1.234	2	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	O(CC[3]O)	124.3840	0.000	1	125.1695	1.234	2	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[3]O)	125.4530	0.000	1	125.4530	0.000	1	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	O(CC[3]O)	125.9985	0.368	2	125.9985	0.136	2	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	O(CC[3]O)	125.6010	0.000	1	125.6010	0.000	1	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	O(CC[3]O)	125.1300	0.460	2	125.1300	0.211	2	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[3]O)	122.6973	0.719	3	122.6973	0.517	3	124.8809	1.592	15	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	O(CC[3]O)	127.7200	0.000	1	127.7200	0.000	1	126.4580	1.366	3	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[3]O)	125.8270	0.585	2	125.8270	0.343	2	126.4580	1.366	3	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	O(CC[3]O)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	O(CC[3]O)	126.6950	0.000	1	126.6950	0.000	1	126.6950	0.000	1	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)	120.5770	0.000	1	120.5770	0.000	1	119.9480	0.791	2	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)	119.3190	0.000	1	119.3190	0.000	1	119.9480	0.791	2	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	125.7002	2.596	30	125.7002	6.737	30	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	126.2340	0.923	2	126.2340	0.853	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)	129.1630	0.000	1	129.1630	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	125.1117	0.404	3	125.1117	0.163	3	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	O(CC[3]O)	125.7990	0.000	1	125.7990	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	O(CC[3]O)	124.0255	0.310	2	124.0255	0.096	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	125.9040	0.021	2	125.9040	0.000	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	O(CC[3]O)	127.8250	0.000	1	127.8250	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	126.4660	0.000	1	126.4660	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)	123.9240	0.000	1	123.9240	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	124.6760	0.000	1	124.6760	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	O(CC[3]O)	123.1510	0.308	2	123.1510	0.095	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)	125.5050	1.311	2	125.5050	1.719	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)	125.4220	0.000	1	125.4220	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	124.2840	5.674	2	124.2840	32.192	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	120.9380	1.071	2	120.9380	1.146	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	126.3880	0.000	1	126.3880	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)	127.8420	0.000	1	127.8420	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)	120.2530	0.000	1	120.2530	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	124.0783	1.255	3	124.0783	1.576	3	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	O(CC[3]O)	125.5755	0.487	4	125.5755	0.237	4	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	123.0365	0.242	10	123.0365	0.059	10	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)	123.3497	1.250	3	123.3497	1.562	3	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)	121.1590	2.315	3	121.1590	5.357	3	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(ON)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(ON)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)	126.8085	0.103	2	126.8085	0.011	2	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)	129.5130	0.000	1	129.5130	0.000	1	124.8884	6.043	83	125.0398	4.625	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C-3:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	O(CC[3]O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	O(CC[3]O)	123.7570	0.000	1	123.7570	0.000	1	123.7570	0.000	1	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	O(CC[3]O)	124.2843	0.474	4	124.2843	0.224	4	124.2843	0.224	4	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C-3:	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	O(CC[3]O)	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	O(CC[3]O)	121.6410	0.000	1	121.6410	0.000	1	121.6410	0.000	1	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C-3:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	O(CC[3]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	O(CC[3]O)	123.1400	0.000	1	123.1400	0.000	1	123.1400	0.000	1	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3,6]-4:C-3:C-2:	C-3:	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	O(CC[3]O)	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	O(CC[3]O)	124.3960	0.000	1	124.3960	0.000	1	124.3960	0.000	1	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)	122.8020	0.013	2	122.8020	0.000	2	123.0085	0.798	6	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	O(CC[3]O)	122.8640	0.000	1	122.8640	0.000	1	123.0085	0.798	6	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	O(CC[3]O)	123.5610	0.000	1	123.5610	0.000	1	123.0085	0.798	6	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	O(CC[3]O)	121.6730	0.000	1	121.6730	0.000	1	123.0085	0.798	6	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	O(CC[3]O)	124.3490	0.000	1	124.3490	0.000	1	123.0085	0.798	6	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	O(CC[3]O)	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	O(CC[3]O)	120.0100	0.000	1	120.0100	0.000	1	120.0100	0.000	1	123.2088	1.710	15	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,4]2C[6a])(OC)(O)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,4]2C[6a])(OC)(O)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[3]O)	125.3300	0.000	1	125.3300	0.000	1	125.3300	0.000	1	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[3]O)	123.9980	0.000	1	123.9980	0.000	1	123.9980	0.000	1	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2	O(CC[3]O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2{2|C<4>,6|C<3>}	O(CC[3]O)	125.6788	1.071	4	125.6788	1.148	4	124.2467	2.614	32	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	O(CC[3]O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	O(CC[3]O)	123.8846	1.771	20	123.8846	3.135	20	124.2467	2.614	32	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	O(CC[3]O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	O(CC[3]O)	124.4360	0.993	8	124.4360	0.987	8	124.2467	2.614	32	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	O(CC[3]O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	O(CC[3]O)	124.8710	0.000	1	124.8710	0.000	1	124.2230	1.991	4	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	O(CC[3]O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[3]O)	124.9520	0.232	2	124.9520	0.054	2	124.2230	1.991	4	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	O(CC[3]O)	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	O(CC[3]O)	122.1170	0.000	1	122.1170	0.000	1	124.2230	1.991	4	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[3]O)	124.6460	0.000	1	124.3830	0.138	2	124.4500	0.797	7	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	O(CC[3]O)	124.1200	0.000	1	124.3830	0.138	2	124.4500	0.797	7	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[3]O)	125.6080	0.144	2	125.6080	0.021	2	124.4500	0.797	7	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[3]O)	123.4170	0.000	1	123.4170	0.000	1	124.4500	0.797	7	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,6|H<1>}	O(CC[3]O)	123.8755	0.453	2	123.8755	0.205	2	124.4500	0.797	7	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[3]O)	125.1650	0.000	1	125.1650	0.000	1	124.4302	2.041	9	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	124.4735	0.367	2	124.4735	0.135	2	124.4302	2.041	9	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[3]O)	124.8465	2.992	2	124.9610	3.373	4	124.4302	2.041	9	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	125.0755	1.056	2	124.9610	3.373	4	124.4302	2.041	9	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	O(CC[3]O)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)	122.9580	0.260	2	122.9580	0.068	2	124.4302	2.041	9	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[3]O)	124.0030	0.000	1	124.0030	0.000	1	124.0030	0.000	1	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)	124.9400	0.000	1	124.9400	0.000	1	124.8220	0.210	3	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)	124.7630	0.632	2	124.7630	0.400	2	124.8220	0.210	3	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO){4|C<3>,6|H<1>}	O(CC[3]O)	124.7080	0.000	1	124.7080	0.000	1	125.0953	0.449	3	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	O(CC[3]O)	125.8690	0.000	1	125.2890	0.673	2	125.0953	0.449	3	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	O(CC[3]O)	124.7090	0.000	1	125.2890	0.673	2	125.0953	0.449	3	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)	125.2170	2.011	2	125.2170	4.044	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]O)	126.6580	0.000	1	126.6580	0.000	1	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]O)	124.5130	0.000	1	124.5130	0.000	1	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	123.4943	1.516	7	123.4943	2.297	7	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)	122.8790	0.880	2	122.8790	0.774	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	O(CC[3]O)	124.5595	0.787	2	124.5595	0.619	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	O(CC[3]O)	124.6480	1.368	2	124.6480	1.870	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	O(CC[3]O)	126.0840	0.000	1	126.0840	0.000	1	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	O(CC[3]O)	124.8958	1.139	14	124.8958	1.297	14	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	O(CC[3]O)	124.6985	0.346	2	124.6985	0.120	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	O(CC[3]O)	124.2195	2.805	2	124.2195	7.869	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	O(CC[3]O)	123.5530	0.000	1	123.5530	0.000	1	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	O(CC[3]O)	124.4475	0.779	8	124.4475	0.607	8	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)	124.4068	0.622	14	124.4068	0.386	14	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	O(CC[3]O)	123.6663	0.742	6	123.6663	0.551	6	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)	124.1070	0.311	2	124.1070	0.097	2	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OC[5])(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OC[5])(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	124.0945	1.856	4	124.0945	3.445	4	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)	122.2776	1.865	7	122.2776	3.477	7	124.1803	1.884	78	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	O(CC[3]O)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	O(CC[3]O)	124.4730	0.000	1	124.4730	0.000	1	123.0290	1.155	5	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(CC[3]O)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(CC[3]O)	121.5740	0.000	1	121.5740	0.000	1	123.0290	1.155	5	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	O(CC[3]O)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	O(CC[3]O)	123.0470	0.646	2	123.0470	0.418	2	123.0290	1.155	5	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	O(CC[3]O)	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	O(CC[3]O)	123.0040	0.000	1	123.0040	0.000	1	123.0290	1.155	5	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:N-3:C-3:	C-3:	C(C[3]C[3]2N)(ONi)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	O(CC[3]O)	C(C[3]C[3]2N)(ONi)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(NNiC)(COO)	O(CC[3]O)	121.4990	0.000	1	121.4990	0.000	1	121.4990	0.000	1	124.2041	1.939	145	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:N-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	O(CC[3]N)	119.1560	0.000	1	119.1560	0.000	1	119.1560	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4:C-3:	C-3:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO)	O(CC[3]O)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	O(CC[3]O)	124.2010	0.000	1	124.2010	0.000	1	124.2010	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C-3:	C(C[3]C[3,5,6]2C)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	O(CC[3]O)	C(C[3]C[3,5,6]2C)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[3]O)	125.8920	0.000	1	125.8920	0.000	1	125.8920	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-4:C-3:	C-3:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO){1|N<3>,3|O<1>,4|C<3>}	O(CC[3]O)	123.1730	0.000	1	123.1730	0.000	1	123.1730	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	C-3:	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO)	O(CC[3]O)	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO){5|C<4>,6|H<1>}	O(CC[3]O)	121.3030	0.018	2	121.3030	0.000	2	121.3030	0.000	2	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[3]O)	124.7230	0.000	1	124.7230	0.000	1	123.5333	1.112	3	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	O(CC[3]O)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	O(CC[3]O)	122.9385	0.317	2	122.9385	0.101	2	123.5333	1.112	3	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(CC[3]O)	125.4730	0.000	1	125.4730	0.000	1	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)	123.6316	0.354	5	123.6316	0.125	5	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)	124.7920	0.000	1	124.7920	0.000	1	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	O(CC[3]O)	124.1700	0.000	1	124.1700	0.000	1	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	O(CC[3]O)	124.9195	0.071	2	124.9195	0.005	2	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	O(CC[3]O)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)	120.7560	0.000	1	120.7560	0.000	1	123.9262	1.617	11	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO)	O(CC[3]O)	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO){1|C<3>,2|C<4>}	O(CC[3]O)	126.0400	0.558	4	126.0400	0.312	4	126.0400	0.312	4	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:N-4:C-3:	C-3:	C(C[3]C[3]2N)(OFe)(O)	C[3](C[3]C[3]HH)2(NFeHH)(COO)	O(CC[3]O)	C(C[3]C[3]2N)(OFe)(O)	C[3](C[3]C[3]HH)2(NFeHH)(COO)	O(CC[3]O)	118.1650	0.000	1	118.1650	0.000	1	118.1650	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	O(CC[3]O)	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	O(CC[3]O)	122.1670	0.000	1	122.1670	0.000	1	122.1670	0.000	1	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO)	O(CC[3]O)	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O(CC[3]O)	123.0210	0.000	1	123.0210	0.000	1	120.4420	3.275	5	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	O(CC[3]O)	119.7972	1.263	4	119.7972	1.595	4	120.4420	3.275	5	123.0812	5.555	31	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:2:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CHN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	O(CC[3]C)	C(C[3]C[3]N[3]H)(CHN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	O(CC[3]C)	121.3410	0.000	1	121.3410	0.000	1	121.3410	0.000	1	121.3410	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:3:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3]-3:C[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]H)2(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]H)2(CN[5]O)(H)	O(CC[3]N[5])	123.7860	0.000	1	123.7860	0.000	1	123.7860	0.000	1	123.7860	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:3:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-3:C[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]C)(C[3]C[3]H)(CN[5]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	122.8980	0.000	1	122.8980	0.000	1	122.8980	0.000	1	122.8980	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:2:3:	3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)	O(CC[6a]C[3])	C(C[3]C[6a]C[3]O[3])(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O){1|H<1>,4|C<3>}	O(CC[6a]C[3])	118.9060	0.000	1	118.9060	0.000	1	118.9060	0.000	1	118.6120	0.173	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:2:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:S[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]S[3])(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]S[3]CH)(S[3]C[3])(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	118.3180	0.000	1	118.3180	0.000	1	118.3180	0.000	1	118.6120	0.173	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	N[3]-3:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](N[3]C[6a]C[3])(C[3]N[3]CH)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	118.4230	0.000	1	118.4230	0.000	1	118.4230	0.000	1	118.4230	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:C[6a]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O)	O(CC[6a]C[3])	C(C[3]C[6a]C[3]2)(C[6a]C[6a]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(CC[6a]O){2|C<3>,2|H<1>}	O(CC[6a]C[3])	120.5325	0.727	6	120.5325	0.529	6	120.5325	0.529	6	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:C[6a]-3:O-1:	N[5a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O)	O(CC[6a]C[3])	C(C[3]N[5a]C[3]2)(C[6a]C[6a]2)(O)	C[3](N[5a]C[5a]N[5a])(C[3]C[3]HH)2(CC[6a]O){1|C<3>,1|H<1>,1|N<2>}	O(CC[6a]C[3])	119.4925	0.043	2	119.4925	0.002	2	119.4925	0.002	2	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	120.1400	0.000	1	120.1400	0.000	1	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HI)(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	119.1353	0.145	3	119.1353	0.021	3	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HN)(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	121.0720	0.165	3	121.0720	0.027	3	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	O(CC[3]N)	121.3070	0.105	3	121.3372	0.010	5	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	121.3825	0.098	2	121.3372	0.010	5	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCS)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){1|Cl<1>,1|H<1>,2|C<3>}	O(CC[3]N)	123.3510	0.000	1	123.3510	0.000	1	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NC[6a]C)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	121.3060	0.000	1	121.3060	0.000	1	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>}	O(CC[3]N)	120.5000	0.000	1	120.5000	0.000	1	120.8403	1.241	15	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	124.3150	0.000	1	124.3150	0.000	1	122.5100	6.516	2	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[5]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	120.7050	0.000	1	120.7050	0.000	1	122.5100	6.516	2	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	3:4:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O)	O(CC[3]N[6])	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]HO)(CN[6]O){2|C<3>,2|H<1>}	O(CC[3]N[6])	120.1670	0.000	1	120.1670	0.000	1	120.1670	0.000	1	120.7682	1.465	26	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCC)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	O(CC[3]C)	C(C[3]C[3]O[3]H)(CCC)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	O(CC[3]C)	119.1167	0.607	3	119.1167	0.369	3	119.1167	0.369	3	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[5a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	O(CC[5a]C[3])	C(C[3]C[3]O[3]H)(C[5a]C[5a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5a]O)(H)	O(CC[5a]C[3])	120.0890	0.000	1	120.0890	0.000	1	120.0890	0.000	1	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]C[3])	120.8020	0.170	2	120.8020	0.029	2	120.8020	0.029	2	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C-3:	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl)	O(CC[6a]C[3])	C(C[3]C[3]O[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(Cl){2|C<3>}	O(CC[6a]C[3])	118.4485	0.093	2	118.4485	0.009	2	118.4485	0.009	2	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]C)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	120.5560	0.089	2	120.5560	0.008	2	119.5235	1.271	21	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[3])	119.7463	0.735	13	119.7463	0.540	13	119.5235	1.271	21	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	118.1318	0.787	5	118.1318	0.620	5	119.5235	1.271	21	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]O[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[6a]O)(H)	O(CC[6a]C[3])	121.5210	0.000	1	121.5210	0.000	1	119.5235	1.271	21	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,5]O[3]H)(NCC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	O(CC[3]N)	C(C[3]C[3,5]O[3]H)(NCC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]N)	120.5470	1.117	2	120.5470	1.248	2	120.7742	0.491	4	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	O(CC[3]N)	C(C[3]C[3,5]O[3]H)(NC[6a]H)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]N)	121.0015	0.135	2	121.0015	0.018	2	120.7742	0.491	4	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:Cl-1:	C-3:	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl)	O(CC[3]N)	C(C[3]C[3]O[3]Cl)(NC[6a]C)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(Cl){2|C<3>}	O(CC[3]N)	119.0300	0.000	1	119.0300	0.000	1	119.0300	0.000	1	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(NCC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	O(CC[3]N)	C(C[3]C[3]O[3]H)(NCC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	O(CC[3]N)	120.6900	0.130	2	120.6900	0.017	2	119.4792	1.541	13	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H)	O(CC[3]N)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(H){2|C<3>}	O(CC[3]N)	118.7600	0.577	9	118.7600	0.333	9	119.4792	1.541	13	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	O(CC[3]N)	C(C[3]C[3]O[3]H)(NC[6a]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CNO)(H)	O(CC[3]N)	121.5045	0.148	2	121.5045	0.022	2	119.4792	1.541	13	119.6019	1.278	47	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:2:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:C-3:S-2:	C-3:	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3])	O(CC[6a]C[3])	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[6a]O)(SC[3]){2|C<3>}	O(CC[6a]C[3])	118.8920	0.511	2	118.8920	0.261	2	118.8920	0.261	2	118.7997	0.156	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:2:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:C-2:	C-3:	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN)	O(CC[3]N)	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(CN){2|C<3>}	O(CC[3]N)	118.6150	0.000	1	118.6150	0.000	1	118.6150	0.000	1	118.7997	0.156	3	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:O[3]-2:C-3:N-3:	C-3:	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC)	O(CC[3]N)	C(C[3]C[3]O[3]N)(NC[6a]H)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CNO)(NCC){2|C<3>}	O(CC[3]N)	122.3070	0.000	1	122.3070	0.000	1	122.3070	0.000	1	122.3070	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:4:	3:	C[3]-4:C[5]-3:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C-3:	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	O(CC[3]C[5])	C(C[3]C[3]O[3]C)(C[5]C[5]2)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]O)(CCHH)	O(CC[3]C[5])	120.6550	0.000	1	120.6550	0.000	1	120.6550	0.000	1	120.2935	0.261	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:3:4:	3:	C[3]-4:N[6]-3:O-1:	C[3]-4:O[3]-2:C-3:C-4:	C-3:	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3)	O(CC[3]N[6])	C(C[3]C[3]O[3]C)(N[6]C[6]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CN[6]O)(CH3){2|C<3>}	O(CC[3]N[6])	119.9320	0.000	1	119.9320	0.000	1	119.9320	0.000	1	120.2935	0.261	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:2:4:3:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:O[3]-2:S-4:C-3:	C-3:	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O)	O(CC[6a]C[3])	C(C[3]C[3]O[3]S)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(SC[3]OO)(CC[6a]O){2|C<3>}	O(CC[6a]C[3])	117.2735	1.091	2	117.2735	1.190	2	117.2735	1.190	2	117.2735	1.190	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:2:3:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO)	O(CC[3]C)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO){1|N<2>,2|H<1>,3|C<3>}	O(CC[3]C)	122.4900	0.000	1	122.4900	0.000	1	122.4900	0.000	1	122.5220	0.002	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:2:3:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[6a]-3:S[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]S[3])(N[5]C[5,5]C[5])(O)	C[3](C[3]C[6a]S[3]H)(C[6a]C[6a]2)(S[3]C[3])(CN[5]O){2|H<1>,4|C<3>}	O(CC[3]N[5])	122.5540	0.000	1	122.5540	0.000	1	122.5540	0.000	1	122.5220	0.002	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6]-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	O(CC[3]C[6])	C(C[3]C[3]N[3]H)(C[6]C[6]2)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(CC[6]O)(H)	O(CC[3]C[6])	118.8110	0.000	1	118.8110	0.000	1	118.8110	0.000	1	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(H){2|C<3>,2|O<1>}	O(CC[6a]C[3])	119.4200	0.061	2	119.4200	0.004	2	119.8070	0.184	5	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[5]H)(N[3,5]C[3,5]C[5])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]C[3])	119.8790	0.164	2	119.8790	0.027	2	119.8070	0.184	5	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]N[3,5]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[5,6a]C[3,5])(CC[6a]O)(H){1|O<1>,4|C<3>}	O(CC[6a]C[3])	120.4370	0.000	1	120.4370	0.000	1	119.8070	0.184	5	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:N[3,5]-3:C-3:I-1:	C-3:	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I)	O(CC[6a]C[3])	C(C[3]C[3,5]N[3,5]I)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]N[3,5]C)(N[3,5]C[3,5]S[5])(CC[6a]O)(I){2|C<3>,2|O<1>}	O(CC[6a]C[3])	117.6320	0.000	1	117.6320	0.000	1	117.6320	0.000	1	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:N[3,6]-3:C-3:H-1:	C-3:	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,6]N[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]N[3,6]H)(N[3,6]C[3,6]S[6])(CC[6a]O)(H){1|O<2>,2|C<3>,2|O<1>}	O(CC[6a]C[3])	119.8600	0.000	1	119.8600	0.000	1	119.8600	0.000	1	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:Br-1:	C-3:	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	O(CC[6a]C[3])	C(C[3]C[3]N[3]Br)(C[6a]C[6a]2)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CC[6a]O)(Br)	O(CC[6a]C[3])	117.6870	0.000	1	117.6870	0.000	1	117.6870	0.000	1	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:Cl-1:	C-3:	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl)	O(CC[6a]C[3])	C(C[3]C[3]N[3]Cl)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CC[6a]O)(Cl){2|C<3>}	O(CC[6a]C[3])	117.9000	0.826	3	117.9000	0.682	3	117.9000	0.682	3	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3]N[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(CC[6a]O)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[6a]C[3])	121.0990	0.000	1	121.0990	0.000	1	121.0990	0.000	1	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(NCH)(O)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]N[3]H)(NCH)(O)	C[3](C[3]N[3]CC)(N[3]C[3]S)(CNO)(H)	O(CC[3]N)	123.7765	0.848	4	123.7765	0.719	4	123.4088	1.215	5	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]N[3]H)(NC[6a]H)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CNO)(H){2|C<3>}	O(CC[3]N)	121.9380	0.000	1	121.9380	0.000	1	123.4088	1.215	5	120.2704	5.339	18	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]B[5]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(CNO){2|C<3>,2|H<1>,2|O<2>}	O(CC[3]N)	120.1375	0.240	2	120.1375	0.057	2	120.5960	0.332	4	120.1561	1.041	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO)	O(CC[3]N)	C(C[3]C[6a]C[3]2)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HN)(CNO){2|H<1>,4|C<3>}	O(CC[3]N)	121.0545	0.315	2	121.0545	0.099	2	120.5960	0.332	4	120.1561	1.041	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:4:3:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O)	O(CC[3]N[5])	C(C[3]C[6a]C[3]2)(N[5]C[5]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[5]O){2|C<3>,2|H<1>}	O(CC[3]N[5])	121.0840	0.000	1	121.0840	0.000	1	121.0840	0.000	1	120.1561	1.041	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:3:4:3:	3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O)	O(CC[3]N[6])	C(C[3]C[6a]C[3]2)(N[6]C[6]2)(O)	C[3](C[3]C[3]Cl2)(C[6a]C[6a]2)(C[3]C[3]HH)(CN[6]O){2|C<3>,2|H<1>}	O(CC[3]N[6])	118.8125	0.066	2	118.8125	0.004	2	118.8125	0.004	2	120.1561	1.041	7	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:2:3:	3:	C[3]-4:C-3:O-1:	C-4:C[3]-4:O[3]-2:C-3:	C-3:	C(C[3]C[3]O[3]C)(CCH)(O)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	O(CC[3]C)	C(C[3]C[3]O[3]C)(CCH)(O)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	O(CC[3]C)	117.7470	0.000	1	117.7470	0.000	1	117.7470	0.000	1	118.0345	0.165	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:2:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C-4:O[3]-2:C-3:	C-3:	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	O(CC[3]N)	C(C[3]C[3]O[3]C)(NHH)(O)	C[3](C[3]O[3]CH)(CC[6a]CN)(O[3]C[3])(CNO)	O(CC[3]N)	118.3220	0.000	1	118.3220	0.000	1	118.3220	0.000	1	118.0345	0.165	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	O(CC[3]C)	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[3]C)	125.4010	0.762	2	125.4010	0.581	2	125.4010	0.581	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	121.9170	0.000	1	121.9170	0.000	1	123.3837	2.266	3	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	O(CC[3]C)	124.9250	0.000	1	124.9250	0.000	1	123.3837	2.266	3	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	O(CC[3]C)	123.3090	0.000	1	123.3090	0.000	1	123.3837	2.266	3	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5,6,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CC[6a]O)(H){8|C<3>}	O(CC[6a]C[3])	121.1350	0.000	2	121.1350	0.000	2	121.1350	0.000	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[5,6a]C[3,5]H)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[3])	120.3170	0.000	1	120.3170	0.000	1	120.0780	0.114	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]2H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])2(CC[6a]O)(H){2|N<3>,2|O<1>,4|C<3>}	O(CC[6a]C[3])	119.8390	0.000	1	119.8390	0.000	1	120.0780	0.114	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3,6]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3,6]C[5])(C[3,6]C[3,5]C[6]2)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[3])	121.0770	0.000	1	121.0770	0.000	1	121.0770	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CH)(CC[6a]O)(H){1|C<4>,1|O<1>,2|N<3>}	O(CC[6a]C[3])	119.6420	0.000	1	119.6420	0.000	1	121.0471	0.950	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[3]C[5]N[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|O<1>,1|S<4>,4|C<3>}	O(CC[6a]C[3])	120.8730	0.000	1	120.8730	0.000	1	121.0471	0.950	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[6a]C[3])	120.6500	0.270	2	120.6500	0.073	2	121.0471	0.950	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]C)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[3])	123.0350	0.000	1	123.0350	0.000	1	121.0471	0.950	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,5]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CC[6a]O)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[3])	121.1757	0.355	3	121.1757	0.126	3	121.0471	0.950	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]C[3])	120.7190	0.000	1	121.3635	0.831	2	121.3635	0.831	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,6]2H)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)(H){1|N<3>,3|C<3>}	O(CC[6a]C[3])	122.0080	0.000	1	121.3635	0.831	2	121.3635	0.831	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6a]-3:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H)	O(CC[6a]C[3])	C(C[3]C[3,6]C[3]H)(C[6a]C[6a]2)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[3])	121.3720	0.000	1	121.3720	0.000	1	121.3720	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:F-1:	C-3:	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F)	O(CC[3]N)	C(C[3]C[3,5,6]2F)(NCC)(O)	C[3](C[3,5,6]C[3,5,6]C[5]C[6])2(CNO)(F){1|C<4>,2|C<3>,6|H<1>}	O(CC[3]N)	119.4390	0.000	1	119.4390	0.000	1	119.4390	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3,5]C[3]H)(NCH)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]N)	119.7050	1.807	2	119.7050	3.267	2	119.7050	3.267	2	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H)	O(CC[3]N)	C(C[3]C[3,5]C[3]H)(NHN)(O)	C[3](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]2)(CNO)(H){2|O<1>,4|C<3>}	O(CC[3]N)	123.2980	0.000	1	123.2980	0.000	1	123.2980	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H)	O(CC[3]N)	C(C[3]C[3,6]C[3]H)(NCC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CNO)(H){2|H<1>,4|C<3>}	O(CC[3]N)	120.5520	0.000	1	120.5520	0.000	1	120.5520	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	O(CC[3]N)	C(C[3]C[3]2F)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	O(CC[3]N)	119.5030	0.148	2	119.5030	0.022	2	119.3053	0.128	3	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	O(CC[3]N)	C(C[3]C[3]2F)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(F)	O(CC[3]N)	118.9100	0.000	1	118.9100	0.000	1	119.3053	0.128	3	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	O(CC[3]N)	119.9240	0.000	1	119.9240	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	124.1095	0.006	2	124.1095	0.000	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	123.8600	0.000	1	123.8600	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	122.4545	0.101	2	122.4545	0.010	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	121.5845	0.207	2	121.5845	0.043	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CNO)(H)	O(CC[3]N)	121.8270	0.086	2	121.8270	0.007	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	122.1865	1.453	2	122.1865	2.112	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	O(CC[3]N)	121.5430	0.000	1	121.5430	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NCH)(O)	C[3](C[3]N[5a]C[3]H)(C[3]C[3]HH)(CNO)(H){1|C<3>,1|N<2>}	O(CC[3]N)	120.7250	0.000	2	120.7250	0.000	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[5]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[5]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	121.8820	0.000	1	121.8820	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	124.5720	0.000	1	124.5720	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[5a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	123.3760	0.000	1	123.3760	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]C)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	122.4400	1.387	3	122.4400	1.923	3	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CNO)(H)	O(CC[3]N)	123.7602	0.553	5	123.7602	0.306	5	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	122.0670	0.000	1	122.0670	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HO)(CNO)(H)	O(CC[3]N)	121.1500	0.000	1	121.1500	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HS)(CNO)(H)	O(CC[3]N)	121.9840	0.000	1	121.9840	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(H)	O(CC[3]N)	122.3994	0.427	5	122.3994	0.183	5	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CNO)(H){2|C<3>}	O(CC[3]N)	121.9390	0.983	2	121.9390	0.966	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	O(CC[3]N)	123.2325	0.019	2	123.2325	0.000	2	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(H){4|C<3>}	O(CC[3]N)	124.1213	0.996	4	124.1213	0.992	4	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CNO)(H){2|C<3>}	O(CC[3]N)	121.7310	0.000	1	121.7310	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H)	O(CC[3]N)	C(C[3]C[3]2H)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(H){2|C<3>}	O(CC[3]N)	122.6210	0.000	1	122.6210	0.000	1	122.6234	1.476	44	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3,5]2H)(N[5]C[5]2)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CN[5]O)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[3]N[5])	124.6420	0.000	1	124.6420	0.000	1	124.6420	0.000	1	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CN[5]O)(H)	O(CC[3]N[5])	124.9175	0.155	2	124.9175	0.024	2	124.3254	0.966	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CN[5]O)(H)	O(CC[3]N[5])	124.4127	1.285	3	124.4127	1.651	3	124.3254	0.966	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HI)(CN[5]O)(H)	O(CC[3]N[5])	124.9660	0.000	1	124.9660	0.000	1	124.3254	0.966	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H)	O(CC[3]N[5])	C(C[3]C[3]2H)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(H){2|C<3>}	O(CC[3]N[5])	123.2820	0.354	2	123.2820	0.125	2	124.3254	0.966	8	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	O(CC[3]N[6])	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HN)(CN[6]O)(H)	O(CC[3]N[6])	119.2130	0.000	2	119.2130	0.000	2	119.4200	0.084	4	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:1:	3:	C[3]-4:N[6]-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	O(CC[3]N[6])	C(C[3]C[3]2H)(N[6]C[6]2)(O)	C[3](C[3]C[3]HH)2(CN[6]O)(H)	O(CC[3]N[6])	119.6270	0.284	2	119.6270	0.081	2	119.4200	0.084	4	122.2082	3.137	86	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:2:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(CN)	O(CC[3]N)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CNO)(CN)	O(CC[3]N)	120.4130	0.000	1	120.4130	0.000	1	119.7670	0.835	2	119.3250	1.536	4	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:2:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN)	O(CC[3]N)	C(C[3]C[3]2C)(NHH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(CN){2|C<3>}	O(CC[3]N)	119.1210	0.000	1	119.1210	0.000	1	119.7670	0.835	2	119.3250	1.536	4	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:2:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	O(CC[3]N)	C(C[3]C[3]2O)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(ON)	O(CC[3]N)	120.1060	0.000	1	120.1060	0.000	1	120.1060	0.000	1	119.3250	1.536	4	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:2:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CN){2|C<3>}	O(CC[3]N[5])	117.6600	0.000	1	117.6600	0.000	1	117.6600	0.000	1	119.3250	1.536	4	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]C)	C(C[3]C[3]2C)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]C)	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:C[6a]-3:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2	O(CC[6a]C[3])	C(C[3]C[3,6]2C)(C[6a]C[6a]2)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CC[6a]O)2{1|O<2>,3|C<3>}	O(CC[6a]C[3])	121.8865	0.697	2	121.8865	0.485	2	121.8865	0.485	2	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO)	O(CC[3]N)	C(C[3]C[3,5]2C[6a])(NCC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(C[6a]C[6a]2)(CNO){1|N<3>,4|C<3>,4|H<1>}	O(CC[3]N)	118.6110	0.403	2	118.6110	0.162	2	118.6110	0.162	2	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CCN)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CCN)(CNO)	O(CC[3]N)	120.0250	0.000	1	120.0250	0.000	1	121.2451	0.653	10	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CNO)	O(CC[3]N)	122.8420	0.000	1	122.8420	0.000	1	121.2451	0.653	10	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	O(CC[3]N)	C(C[3]C[3]2C)(NC[6a]H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	O(CC[3]N)	121.1980	0.510	8	121.1980	0.260	8	121.2451	0.653	10	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	O(CC[3]N)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[3]HH)2(CNO)(NCH)	O(CC[3]N)	120.8733	0.653	15	120.8733	0.426	15	120.8926	0.577	18	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH)	O(CC[3]N)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(NCH){2|C<3>}	O(CC[3]N)	120.1920	0.030	2	120.1920	0.001	2	120.8926	0.577	18	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH)	O(CC[3]N)	C(C[3]C[3]2N)(NCH)(O)	C[3](C[3]C[6a]C[3]H)2(CNO)(NCH){4|C<3>}	O(CC[3]N)	122.5840	0.000	1	122.5840	0.000	1	120.8926	0.577	18	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:3:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH)	O(CC[3]N[5])	C(C[3]C[3]2N)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(NCH){2|C<3>}	O(CC[3]N[5])	119.1520	0.000	1	119.1520	0.000	1	119.1520	0.000	1	120.6827	2.175	34	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:4:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-4:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CN[5]O)(CCHH)	O(CC[3]N[5])	123.0920	0.000	1	123.0920	0.000	1	123.1640	0.010	2	123.1640	0.010	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:3:4:	3:	C[3]-4:N[5]-3:O-1:	C[3]-4:C[3]-4:C-3:C-4:	C-3:	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH)	O(CC[3]N[5])	C(C[3]C[3]2C)(N[5]C[5]2)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CN[5]O)(CCHH){2|C<3>}	O(CC[3]N[5])	123.2360	0.000	1	123.2360	0.000	1	123.1640	0.010	2	123.1640	0.010	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	O(CC[3]C)	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	O(CC[3]C)	119.9940	0.000	1	119.9940	0.000	1	119.9940	0.000	1	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HI)(CH3)(CNO)	O(CC[3]N)	119.3180	0.000	1	119.3180	0.000	1	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]SiH)(CH3)(CNO){2|C<3>}	O(CC[3]N)	120.0980	0.000	1	120.0980	0.000	1	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CH3)(CNO)	O(CC[3]N)	121.0105	0.033	2	121.0105	0.001	2	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CCHH)(CNO)	O(CC[3]N)	122.1100	0.795	2	122.1100	0.632	2	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]CH)(CH3)(CNO)	O(CC[3]N)	123.1410	1.006	2	123.1410	1.011	2	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCH)(O)	C[3](C[3]C[3]HH)(C[3]C[3]HO)(CH3)(CNO)	O(CC[3]N)	121.9370	0.000	1	121.9370	0.000	1	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:3:1:	4:4:4:3:	3:	C[3]-4:N-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO)	O(CC[3]N)	C(C[3]C[3]2C)(NCO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(CNO){2|C<3>}	O(CC[3]N)	122.3165	0.046	2	122.3165	0.002	2	121.6826	1.614	11	121.5419	1.705	12	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	3:3:2:3:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-3:N[3]-2:C-3:	C-3:	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO)	O(CC[3]C)	C(C[3]C[6a]C[3]N[3])(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]C)(N[3]C[3])(CCO){2|C<3>,2|H<1>}	O(CC[3]C)	121.2840	0.000	1	121.2840	0.000	1	121.2840	0.000	1	121.2840	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	3:4:4:3:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(CCHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	O(CC[3]C)	C(C[3]C[6a]C[3]2)(CCHH)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	O(CC[3]C)	121.2230	0.000	1	121.2230	0.000	1	120.7085	0.529	2	120.7085	0.529	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	3:4:4:3:	3:	C[3]-4:C-4:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO)	O(CC[3]C)	C(C[3]C[6a]C[3]2)(CH3)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCO){2|C<3>,2|H<1>}	O(CC[3]C)	120.1940	0.000	1	120.1940	0.000	1	120.7085	0.529	2	120.7085	0.529	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:2:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCHH)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	O(CC[3]C)	C(C[3]C[3]O[3]H)(CCHH)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	O(CC[3]C)	119.1050	0.000	1	119.1050	0.000	1	119.9083	3.959	3	119.5056	2.288	5	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:2:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	O(CC[3]C)	C(C[3]C[3]O[3]H)(CH3)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCO)(H)	O(CC[3]C)	120.3100	2.636	2	120.3100	6.949	2	119.9083	3.959	3	119.5056	2.288	5	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:2:3:1:	3:	C[3]-4:C[3]-4:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	O(CC[3]2)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(H)	O(CC[3]2)	118.9015	0.136	2	118.9015	0.019	2	118.9015	0.019	2	119.5056	2.288	5	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:2:3:3:	3:	C[3]-4:C[3]-4:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C-3:	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]2)	C(C[3]C[3]O[3]C)(C[3]C[3]O[3]H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]2)	120.1475	0.312	2	120.1475	0.097	2	120.1475	0.097	2	120.1475	0.097	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:2:4:3:	3:	C[3]-4:C-4:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(CCCH)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	O(CC[3]C)	C(C[3]C[3]O[3]C)(CCCH)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(CCO)	O(CC[3]C)	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	119.1890	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:3:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CC3)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]N[3]H)(CC3)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCO)(H){2|C<3>}	O(CC[3]C)	120.8190	0.000	1	120.8190	0.000	1	120.8190	0.000	1	120.8190	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:3:4:3:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-3:S-4:C-3:	C-3:	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	O(CC[3]C)	C(C[3]C[3]2S)(CH3)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(SC[6a]OO)(CCO)	O(CC[3]C)	120.5070	0.000	1	120.5070	0.000	1	120.5070	0.000	1	120.5070	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(CC[6a]N[5]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	122.5810	0.000	1	122.5810	0.000	1	122.6300	0.005	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(CC[6a]N[6]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	122.6790	0.000	1	122.6790	0.000	1	122.6300	0.005	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H)	O(CC[3]C)	C(C[3]C[3,5]2H)(CCHH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCO)(H){1|C<4>,4|H<1>}	O(CC[3]C)	118.1480	0.000	1	118.1480	0.000	1	120.5320	11.367	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H)	O(CC[3]C)	C(C[3]C[3,5]2H)(CH3)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCO)(H){1|N<3>,2|C<3>,4|H<1>}	O(CC[3]C)	122.9160	0.000	1	122.9160	0.000	1	120.5320	11.367	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	O(CC[3]C)	119.9500	0.000	1	119.9500	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CCHH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	O(CC[3]C)	122.7990	0.000	1	122.7990	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCHS)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CCHS)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	122.8300	0.000	1	122.8300	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCO)(H)	O(CC[3]C)	122.9785	0.042	2	122.9785	0.002	2	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6]HH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	121.3770	0.000	1	121.3770	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]CH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]CH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	122.0015	0.059	2	122.0015	0.003	2	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]HH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(H){2|C<3>}	O(CC[3]C)	121.8370	0.314	2	121.8370	0.099	2	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]HP)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CC[6a]HP)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)	123.3580	0.000	1	123.3580	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	O(CC[3]C)	C(C[3]C[3]2H)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	O(CC[3]C)	122.3340	0.000	1	122.3340	0.000	1	122.1902	0.865	12	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H)	O(CC[3]2)	C(C[3]C[3]2H)2(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CC[3]O)(H){2|C<3>}	O(CC[3]2)	122.6988	0.610	4	122.6988	0.372	4	122.6988	0.372	4	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[4]-4:O-1:	C[3,3]-4:C[3,3]-4:C-3:H-1:	C-3:	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H)	O(CC[3]C[4])	C(C[3]C[3,3]2H)(C[4]C[4]2H)(O)	C[3](C[3,3]C[3,3]C[3]2)2(CC[4]O)(H){8|H<1>}	O(CC[3]C[4])	121.6180	0.000	1	121.6180	0.000	1	121.6180	0.000	1	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[5]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	O(CC[3]C[5])	C(C[3]C[3]2H)(C[5]C[5]2C)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]O)(H)	O(CC[3]C[5])	121.6880	0.000	1	121.6880	0.000	1	121.6880	0.000	1	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[6]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[3](C[3]C[3]HH)2(CC[6]O)(H)	O(CC[3]C[6])	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[3](C[3]C[3]HH)2(CC[6]O)(H)	O(CC[3]C[6])	119.9890	0.000	1	119.9890	0.000	1	120.4335	0.395	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[6]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H)	O(CC[3]C[6])	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6]O)(H){2|C<3>}	O(CC[3]C[6])	120.8780	0.000	1	120.8780	0.000	1	120.4335	0.395	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	O(CC[3]C[4])	C(C[4]C[4,5]N[4]C)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	O(CC[3]C[4])	123.2840	0.000	1	123.2840	0.000	1	123.1410	1.332	3	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[4]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	O(CC[3]C[4])	C(C[4]C[4]N[4]H)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[4]O)(H)	O(CC[3]C[4])	123.0695	1.623	2	123.0695	2.634	2	123.1410	1.332	3	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	O(CC[3]C[5])	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[3](C[3]C[3]HH)2(CC[5]O)(H)	O(CC[3]C[5])	122.9535	0.363	2	122.9535	0.132	2	122.9535	0.132	2	122.1691	1.526	29	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:2:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC)	O(CC[3]C)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCO)(CC){2|C<3>}	O(CC[3]C)	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	120.6680	0.000	1	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:3:	3:	C[3]-4:C-4:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	O(CC[3]C)	C(C[3]C[3,5]C[3]C)(CH3)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]C)	119.8950	0.676	2	119.8950	0.457	2	119.8950	0.457	2	119.5879	0.345	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:3:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2	O(CC[3]C)	C(C[3]C[3,6]C[3]C)(CH3)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCO)2{2|C<3>,2|N<3>,2|O<1>}	O(CC[3]C)	119.3775	0.301	2	119.3775	0.090	2	119.3775	0.090	2	119.5879	0.345	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:3:	3:	C[3]-4:C-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2	O(CC[3]C)	C(C[3]C[3]2C)(CH3)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)2{2|C<3>}	O(CC[3]C)	120.0060	0.741	2	120.0060	0.549	2	120.0060	0.549	2	119.5879	0.345	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:3:	3:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]2)	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]2)	118.7860	0.000	1	118.7860	0.000	1	119.0730	0.165	2	119.5879	0.345	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:3:3:	3:	C[3]-4:C[3]-4:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	O(CC[3]2)	C(C[3]C[3]2C)2(O)	C[3](C[3]C[3]HH)2(CC[6a]O)(CC[3]O)	O(CC[3]2)	119.3600	0.000	1	119.3600	0.000	1	119.0730	0.165	2	119.5879	0.345	8	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:4:3:	3:	C[3]-4:C-4:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO)	O(CC[3]C)	C(C[3]C[3,6]2C)(CHHO)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CHHO)(CCO){1|H<1>,3|C<3>}	O(CC[3]C)	121.4660	0.000	1	121.4660	0.000	1	121.4660	0.000	1	120.3030	2.705	2	122.7069	6.456	849	122.6618	6.315	982
930	486	863	0:SP2_SP2_SP3	C	C[3]	O	4:4:1:	4:4:4:3:	3:	C[3]-4:C-4:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[3]2C[5])(CCHH)(O)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO)	O(CC[3]C)	C(C[3]C[3]2C[5])(CCHH)(O)	C[3](C[5]C[5,6a]C[5]H)(C[3]C[3]HH)2(CCO){1|N<2>,1|O<1>,2|C<3>}	O(CC[3]C)	119.1400	0.000	1	119.1400	0.000	1	119.1400	0.000	1	120.3030	2.705	2	122.7069	6.456	849	122.6618	6.315	982
930	486	880	0:SP2_SP3_SP3	C	C[3]	Si	4:4:2:	4:4:3:3:	3:4:4:4:	C[3]-4:Si-4:C-2:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C-3:C-4:C-4:C-4:	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC)	Si(CC[3]C)(CH3)3	C(C[3]C[3,5]C[6a]C[3])(SiC3)(CO)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(C[6a]C[6a]2)(CSiC){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	Si(CC[3]C)(CH3)3	122.4290	0.000	1	122.4290	0.000	1	122.4290	0.000	1	122.4290	0.000	1	117.8043	16.041	3	117.8043	16.041	3
930	486	880	0:SP2_SP3_SP3	C	C[3]	Si	4:4:3:	4:2:3:1:	3:3:3:4:	C[3]-4:Si-4:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:C-4:	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	Si(C[6a]C[6a]2)2(CC[3]C)(CC3)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	Si(C[6a]C[6a]2)2(CC[3]C)(CC3)	115.4920	0.028	2	115.4920	0.001	2	115.4920	0.001	2	115.4920	0.001	2	117.8043	16.041	3	117.8043	16.041	3
930	486	893	0:SP2_SP2_SP3	C	C[3,3,5]	O	4:2:1:	4:4:12:3:	3:3:	C[3,3,5]-4:O-2:O-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C[6a]-3:C-3:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO)	O(C[6a]C[6a]2)(CC[3,3,5]O)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC[6a])(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Cl2)(COO){1|C<3>,6|H<1>}	O(C[6a]C[6a]2)(CC[3,3,5]O)	109.9415	1.737	2	109.9415	3.018	2	109.9415	3.018	2	109.9415	3.018	2	110.6702	1.728	4	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,3,5]	O	4:2:1:	4:4:12:3:	3:4:	C[3,3,5]-4:O-2:O-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C-3:C-4:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO)	O(CC[3,3,5]O)(CCHH)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO){1|C<3>,6|H<1>}	O(CC[3,3,5]O)(CCHH)	111.2560	0.000	1	111.2560	0.000	1	111.3990	0.041	2	111.3990	0.041	2	110.6702	1.728	4	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,3,5]	O	4:2:1:	4:4:12:3:	3:4:	C[3,3,5]-4:O-2:O-1:	C[3,3,5]-4:C[3,3,5]-4:Nb[10x3]-12:C-3:	C-3:C-4:	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO)	O(CC[3,3,5]O)(CH3)	C(C[3,3,5]C[3,3,5]2Nb[10x3])(OC)(O)	C[3,3,5](C[3,3,5]C[3,3,5]Nb[10x3]H)2(Nb[10x3]C[3,3,5]9Br2)(COO){1|C<3>,6|H<1>}	O(CC[3,3,5]O)(CH3)	111.5420	0.000	1	111.5420	0.000	1	111.3990	0.041	2	111.3990	0.041	2	110.6702	1.728	4	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,3]	O	4:2:1:	4:4:4:3:	3:4:	C[3,3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C[3,3]-4:C-3:	C-3:C-4:	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO)	O(CC[3,3]O)(CH3)	C(C[3,3]C[3,6,6]2C[3,3])(OC)(O)	C[3,3](C[3,6,6]C[3,3]C[3x6]2)2(C[3,3]C[3,6,6]2C)(COO){4|H<1>,8|C<4>}	O(CC[3,3]O)(CH3)	109.4850	0.266	2	109.4850	0.071	2	109.4850	0.071	2	109.4850	0.071	2	109.4850	0.071	2	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,4,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3,4,5,6]-4:O-2:O-1:	C[3,4,5,6]-4:P[3,4,4]-4:C[4,5,5,6]-4:C-3:	C-3:C-4:	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO)	O(CC[3,4,5,6]O)(CCHH)	C(C[3,4,5,6]C[3,4,5,6]C[4,5,5,6]P[3,4,4])(OC)(O)	C[3,4,5,6](C[3,4,5,6]C[4,5,5,6]P[3,4,4]H)(P[3,4,4]C[3,4,5,6]C[4,4,5,5]W)(C[4,5,5,6]C[4,4,5,5]C[5,6]C)(COO){1|C<3>,3|C<4>}	O(CC[3,4,5,6]O)(CCHH)	111.1640	0.535	2	111.1640	0.286	2	111.1640	0.286	2	111.1640	0.286	2	111.1640	0.286	2	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5,5,6]-4:O-2:O-1:	C[3,5,5,6]-4:C[4x5,6]-4:C[3,5,5]-4:C-3:	C-3:C-4:	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO)	O(CC[3,5,5,6]O)(CCHH)	C(C[3,5,5,6]C[3,5,5,6]C[3,5,5]C[4x5,6])(OC)(O)	C[3,5,5,6](C[3,5,5,6]C[3,5,5]C[3x5,6]H)(C[4x5,6]C[5,5,6]C[4x5]C[5])(C[3,5,5]C[3,5,5,6]O[5,5]C)(COO){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	O(CC[3,5,5,6]O)(CCHH)	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	113.0770	0.000	1	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5,5]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:C-4:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO)	O(CC[3,5,5]O)(CH3)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COO){4|C<3>}	O(CC[3,5,5]O)(CH3)	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	111.3993	0.222	3	111.3993	0.222	3	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5,5]-4:O-2:O-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C-3:C-4:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO)	O(CC[3,5,5]O)(CH3)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]C[5]O)(C[3,5]C[3,5]C[5]C)(COO){2|C<3>,2|H<1>}	O(CC[3,5,5]O)(CH3)	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.3993	0.222	3	111.3993	0.222	3	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5,5]-4:O-2:S-1:	C[3,5]-4:C[5,5]-4:C[3,5]-4:C-3:	C-3:C-4:	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS)	O(CC[3,5,5]S)(CH3)	C(C[3,5,5]C[3,5]2C[5,5])(OC)(S)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[5,5]C[5,6a]C[5,6]H)(C[3,5]C[3,5]C[5,6]H)(COS){1|C<2>,3|C<3>}	O(CC[3,5,5]S)(CH3)	111.6750	0.000	1	111.6750	0.000	1	111.6750	0.000	1	111.3993	0.222	3	111.3993	0.222	3	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5,6]-4:O-2:O-1:	C[3,5,6]-4:C[5,5,6]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO)	O(CC[3,5,6]O)(CH3)	C(C[3,5,6]C[3,5,6]C[5,5,6]C[3])(OC)(O)	C[3,5,6](C[3,5,6]C[5,5,6]C[3]C)(C[5,5,6]C[5,6]O[5,5]C)(C[3]C[3,5,6]CH)(COO){1|C<3>,1|C<4>,1|O<2>}	O(CC[3,5,6]O)(CH3)	112.0450	1.508	2	112.0450	2.273	2	112.0450	2.273	2	112.0450	2.273	2	112.0450	2.273	2	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:3:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CH)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[3,5]O)(CCHH)	111.6490	0.062	2	111.6490	0.004	2	111.9620	0.296	3	111.9620	0.296	3	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:3:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[5,6a]-3:N[3,5]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[5,6a]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6a]C[5,6a]C[6a])(N[3,5]C[3]S[5])(C[3]N[3,5]CI)(COO){1|H<1>,2|C<3>,2|O<1>}	O(CC[3,5]O)(CCHH)	112.5880	0.000	1	112.5880	0.000	1	111.9620	0.296	3	111.9620	0.296	3	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	3:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[5,5a]-3:C[3,5]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[5,5a]C[3,5]C[3])(OC)(O)	C[3,5](C[5,5a]N[5,5a]C[5a])(C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(COO){2|H<1>,3|C<3>}	O(CC[3,5]O)(CCHH)	112.1440	0.000	1	112.1440	0.000	1	112.1440	0.000	1	112.1440	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[5]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(C[3]C[3,5]HH)(COO){1|H<1>,3|C<3>}	O(CC[3,5]O)(CCHH)	111.1670	0.000	1	111.1670	0.000	1	111.1670	0.000	1	112.0753	0.677	3	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:N[3]-3:C[5]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5]C[5]N[3])(OC)(O)	C[3,5](C[3,5]C[6a]N[3]O[5])(N[3]C[3,5]H)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>}	O(CC[3,5]O)(CH3)	112.2890	0.000	1	112.2890	0.000	1	112.2890	0.000	1	112.0753	0.677	3	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:3:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3]-4:N[3,5]-3:C[5]-4:C-3:	C-3:C-4:	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]N[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]N[3,5]C[6a]H)(N[3,5]C[4,5]C[3])(C[5]N[4,5]CH)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[3,5]O)(CH3)	112.7700	0.000	1	112.7700	0.000	1	112.7700	0.000	1	112.0753	0.677	3	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:2:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:O[5]-2:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5]C[3]O[5])(OC)(O)	C[3,5](C[3,5]C[5,6]C[3]C)(C[3]C[3,5]C[5,6]C)(O[5]N[5,6])(COO){1|H<1>,2|C<3>,2|C<4>}	O(CC[3,5]O)(CH3)	111.5620	0.000	1	111.5620	0.000	1	111.5620	0.000	1	111.5620	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:2:3:	4:3:	C[3,5]-4:O-2:O-1:	C[5,5]-4:C[3,5]-4:O[3]-2:C-3:	C-4:C-3:	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO)	O(CC[6a]HH)(CC[3,5]O)	C(C[3,5]C[3,5]C[5,5]O[3])(OC)(O)	C[3,5](C[5,5]C[5,5]C[5]H)(C[3,5]C[5]O[3]H)(O[3]C[3,5])(COO){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	O(CC[6a]HH)(CC[3,5]O)	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	109.3210	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:1:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:H-1:	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	O(CC[3,5]O)(H)	C(C[3,5]C[3,5]C[3]C[5])(OH)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){1|O<2>,2|H<1>}	O(CC[3,5]O)(H)	113.3500	0.000	1	113.3500	0.000	1	113.3500	0.000	1	113.3500	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:3:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO)	O(CC[3,5]O)(CCH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]O[5]O)(COO){2|H<1>}	O(CC[3,5]O)(CCH)	110.6760	0.000	1	110.6760	0.000	1	110.6760	0.000	1	110.6760	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,3x5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,3x5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,3x5]C[3,5]C[3x5]C[5])(C[3,5]C[3,3x5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[3,5]O)(CH3)	113.3770	0.000	1	113.3770	0.000	1	113.3770	0.000	1	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5,6]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)(CH3)	110.0870	0.000	1	110.0870	0.000	1	111.1367	0.827	3	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5,5]C[5,6a]H)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,6|C<3>}	O(CC[3,5]O)(CH3)	111.6860	0.000	1	111.6860	0.000	1	111.1367	0.827	3	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5,6a]C[5,6a]2)(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)(CH3)	111.6370	0.000	1	111.6370	0.000	1	111.1367	0.827	3	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]H)(C[3,5]C[3,5,5]C[5]H)(C[5]N[5]N)(COO){2|C<4>,3|H<1>}	O(CC[3,5]O)(CH3)	110.8640	0.000	1	110.8640	0.000	1	110.8640	0.000	1	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]N)(COO){3|C<4>,3|H<1>}	O(CC[3,5]O)(CH3)	110.7485	0.117	2	110.7485	0.014	2	110.5567	0.117	3	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO)	O(CC[3,5]O)(CC3)	C(C[3,5]C[3,5,6]C[3,6]C[5])(OC)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]O[5]O)(COO){1|C<4>,1|O<1>,2|C<3>}	O(CC[3,5]O)(CC3)	110.1730	0.000	1	110.1730	0.000	1	110.5567	0.117	3	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){1|Cl<1>,1|H<1>,4|C<3>}	O(CC[3,5]O)(CH3)	110.0060	0.000	1	110.5185	0.525	2	110.5185	0.525	2	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5,6a]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[5,6a]C[3,5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5,6a]C[5,6a]C[6a])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)(CH3)	111.0310	0.000	1	110.5185	0.525	2	110.5185	0.525	2	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3,5,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5]C[3,5,5]C[5,6a]H)(C[3,5,5]C[3,5]C[5,5]C)(C[5]C[5]H)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[3,5]O)(CH3)	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CC)(C[5]O[5]O)(COO){1|C<4>,1|H<1>}	O(CC[3,5]O)(CCHH)	112.5050	0.000	1	112.5050	0.000	1	112.0948	1.378	4	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]C[5]C)(COO){3|H<1>}	O(CC[3,5]O)(CH3)	112.2550	0.000	1	112.2550	0.000	1	112.0948	1.378	4	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	O(CC[3,5]O)(CCHH)	113.1840	0.000	1	113.1840	0.000	1	112.0948	1.378	4	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]N)(COO){1|C<4>,2|H<1>}	O(CC[3,5]O)(CH3)	110.4350	0.000	1	110.4350	0.000	1	112.0948	1.378	4	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[6a]N[5])(COO){2|H<1>,4|C<3>}	O(CC[3,5]O)(CCHH)	110.6255	0.117	2	110.6255	0.014	2	110.4558	0.057	5	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3]-4:C[3,5]-4:C[5]-3:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]O[5]O)(COO){1|H<1>,3|C<3>}	O(CC[3,5]O)(CCHH)	110.3427	0.243	3	110.3427	0.059	3	110.4558	0.057	5	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:3:3:	3:4:	C[3,5]-4:O-2:O-1:	C[5,6]-4:C[3]-4:N[3,5]-3:C-3:	C-3:C-4:	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[5,6]N[3,5]C[3])(OC)(O)	C[3,5](C[5,6]N[5,6]C[6]C)(C[3]N[3,5]C[6a]H)(N[3,5]C[5,6]C[3])(COO){1|N<2>,2|H<1>,5|C<3>}	O(CC[3,5]O)(CH3)	112.2330	0.000	1	112.2330	0.000	1	112.2330	0.000	1	111.1943	1.062	21	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]C[6a]P[5]H)(COO){1|O<2>,1|W<6>,2|C<4>,3|C<3>}	O(CC[3,5]O)(CCHH)	113.4150	0.000	1	113.4150	0.000	1	112.4090	2.024	2	111.7964	1.250	5	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5,5]-4:C[3,5]-4:C[5]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5,5]C[3,5]C[5])(OC)(O)	C[3,5](C[3,5,5]C[3,5]C[5,5]C)(C[3,5]C[3,5,5]C[5]C)(C[5]P[5]CH)(COO){1|C<3>,1|O<2>,1|W<6>,2|C<4>}	O(CC[3,5]O)(CH3)	111.4030	0.000	1	111.4030	0.000	1	112.4090	2.024	2	111.7964	1.250	5	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[5,5]C[3]H)(C[3]C[3,5]HH)(C[5]C[5,5]HO)(COO){2|H<1>,2|O<2>}	O(CC[3,5]O)(CCHH)	111.7360	0.000	1	111.7360	0.000	1	111.7360	0.000	1	111.7964	1.250	5	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[3,5]-4:C[5]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO)	O(CC[3,5]O)(CCHH)	C(C[3,5]C[3,5]C[3]C[5])(OC)(O)	C[3,5](C[3,5]C[3]C[5]H)(C[5]C[6a]N[5]H)(C[3]C[3,5]HH)(COO){1|S<4>,2|C<3>,2|H<1>}	O(CC[3,5]O)(CCHH)	112.0930	0.000	1	112.0930	0.000	1	112.0930	0.000	1	111.7964	1.250	5	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:2:1:	4:4:4:3:	3:4:	C[3,5]-4:O-2:O-1:	C[5,6]-4:C[3]-4:C[3,5]-4:C-3:	C-3:C-4:	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO)	O(CC[3,5]O)(CH3)	C(C[3,5]C[3,5]C[5,6]C[3])(OC)(O)	C[3,5](C[5,6]C[6,6a]N[5,6]H)(C[3]C[3,5]C[5,6]C)(C[3,5]C[3]O[5]C)(COO){2|C<4>,3|C<3>}	O(CC[3,5]O)(CH3)	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	111.7964	1.250	5	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,5]	O	4:3:2:	5:2:2:3:	3:2:	C[3,5]-4:N[5a]-3:O-2:	C[3,4,5]-5:H[3]-2:C[5]-2:C-3:	C-3:O-2:	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O)	O(CC[3,5]N[5a])(OC)	C(C[3,5]C[3,4,5]C[5]H[3])(N[5a]C[5a,6a]2)(OO)	C[3,5](C[3,4,5]C[4,5]H[3]H[4]H)(H[3]C[3,4,5])(C[5]C[5])(CN[5a]O){1|H<2>,3|H<1>}	O(CC[3,5]N[5a])(OC)	104.8100	0.000	1	104.8100	0.000	1	104.8100	0.000	1	104.8100	0.000	1	111.2641	2.274	38	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3,6,6]-4:O-2:O-1:	C[3x6]-4:C[3,6,6]-4:O[3]-2:C-3:	C-3:C-4:	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO)	O(CC[3,6,6]O)(CH3)	C(C[3,6,6]C[3,6,6]C[3x6]O[3])(OC)(O)	C[3,6,6](C[3x6]N[5a,6,6]C[6,6]C)(C[3,6,6]C[3x6]O[3]H)(O[3]C[3,6,6])(COO){1|N<3>,2|C<3>,2|H<1>}	O(CC[3,6,6]O)(CH3)	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	111.1530	0.000	1	111.1720	0.001	2	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6,6]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C[6,6]-3:C-3:	C-3:C-4:	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO)	O(CC[3,6,6]O)(CH3)	C(C[3,6,6]C[3,5,6,6]2C[6,6])(OC)(O)	C[3,6,6](C[3,5,6,6]C[3,5,6,6]C[5,6]C[6])2(C[6,6]C[6,6]H)(COO){1|C<4>,1|O<1>,2|C<3>,7|H<1>}	O(CC[3,6,6]O)(CH3)	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	111.1910	0.000	1	111.1720	0.001	2	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	3:4:4:3:	3:4:	C[3,6]-4:O-2:O-1:	C[6,6a]-3:C[3,6]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[6,6a]C[6,6a]C[6a])(C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(COO){1|O<2>,2|C<3>,3|H<1>}	O(CC[3,6]O)(CH3)	109.6230	0.000	1	109.6230	0.000	1	109.6230	0.000	1	109.6230	0.000	1	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:2:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[6]O[3])(OC)(O)	C[3,6](C[3,6]C[5,6]O[3]C)(O[3]C[3,6])(C[6]C[6]O)(COO){1|C<3>,1|H<1>,2|C<4>}	O(CC[3,6]O)(CH3)	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-3:C[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]C)(C[6]C[6]N)(COO){1|C<4>,4|H<1>}	O(CC[3,6]O)(CH3)	112.4390	0.000	1	112.4390	0.000	1	112.4390	0.000	1	112.4390	0.000	1	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:4:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[6,6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO)	O(CC[3,6]O)(CCHH)	C(C[3,6]C[6,6a]C[3,6]C[3])(OC)(O)	C[3,6](C[3,6]C[6a]C[3]C[6])(C[6,6a]C[6,6a]C[6a])(C[3]C[3,6]CH)(COO){1|O<2>,3|H<1>,4|C<3>}	O(CC[3,6]O)(CCHH)	112.1250	0.000	1	112.1250	0.000	1	112.1250	0.000	1	112.1250	0.000	1	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:3:4:3:	4:3:	C[3,6]-4:O-2:O-1:	C[6]-4:N[3,6]-3:C[3]-4:C-3:	C[5,6]-4:C-3:	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[3,6]O)	C(C[3,6]N[3,6]C[3]C[6])(OC[5,6])(O)	C[3,6](C[6]C[6a]C[6]H)(N[3,6]C[3]C[6])(C[3]N[3,6]HH)(COO){2|H<1>,4|C<3>}	O(C[5,6]C[5,5,6]C[5,6]H)(CC[3,6]O)	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	110.9480	0.000	1	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:O[3]-2:C-3:	C-3:C-4:	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]2O[3])(OC)(O)	C[3,6](C[3,6]C[3,6]C[3]H)(C[3,6]C[3,6]O[3]H)(O[3]C[3,6])(COO){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[3,6]O)(CH3)	112.4860	0.000	1	112.4860	0.000	1	112.4860	0.000	1	111.4430	0.894	3	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:O[6]-2:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO)	O(CC[3,6]O)(CCHH)	C(C[3,6]C[3,6]C[3]O[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,2|C<3>}	O(CC[3,6]O)(CCHH)	110.6420	0.000	1	110.6420	0.000	1	110.6420	0.000	1	111.4430	0.894	3	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:2:3:	3:4:	C[3,6]-4:O-2:O-1:	C[5,6]-4:C[3,6]-4:O[3]-2:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[5,6]O[3])(OC)(O)	C[3,6](C[5,6]C[3,5]C[5,6]C)(C[3,6]C[6]O[3]C)(O[3]C[3,6])(COO){1|C<3>,1|O<1>,1|O<2>,1|P<4>,2|C<4>}	O(CC[3,6]O)(CH3)	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.4430	0.894	3	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(C[6]C[6]O)(COO){1|C<4>,4|H<1>}	O(CC[3,6]O)(CH3)	110.4290	0.000	1	110.4290	0.000	1	111.1747	0.537	3	111.5804	0.694	5	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]CH)(C[6]C[6]O)(COO){2|H<1>,3|C<4>}	O(CC[3,6]O)(CH3)	111.2010	0.000	1	111.2010	0.000	1	111.1747	0.537	3	111.5804	0.694	5	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]H)(C[3]C[3,6]HH)(C[6]P[6]C)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3,6]O)(CH3)	111.8940	0.000	1	111.8940	0.000	1	111.1747	0.537	3	111.5804	0.694	5	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:N[6]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO)	O(CC[3,6]O)(CCHH)	C(C[3,6]C[3,6]C[3]N[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]C)(C[3]C[3,6]HH)(N[6]C[6,6a]S)(COO){1|H<1>,1|O<2>,2|C<3>}	O(CC[3,6]O)(CCHH)	112.6720	0.000	1	112.6720	0.000	1	112.6720	0.000	1	111.5804	0.694	5	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:3:3:	3:4:	C[3,6]-4:O-2:O-1:	C[6]-4:C[3,6]-4:N[3]-3:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO)	O(CC[3,6]O)(CCHH)	C(C[3,6]C[3,6]C[6]N[3])(OC)(O)	C[3,6](C[6]C[6,6]C[6a]H)(C[3,6]N[3]O[6]O)(N[3]C[3,6]H)(COO){4|C<3>}	O(CC[3,6]O)(CCHH)	111.7060	0.000	1	111.7060	0.000	1	111.7060	0.000	1	111.5804	0.694	5	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	O(CC[3,6]O)(CCHH)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]C[6]S)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){2|C<3>,2|H<1>}	O(CC[3,6]O)(CCHH)	110.1900	0.000	1	110.1900	0.000	1	110.8080	0.764	2	110.8080	0.764	2	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3,6]	O	4:2:1:	4:4:4:3:	3:4:	C[3,6]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C[6]-4:C-3:	C-3:C-4:	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO)	O(CC[3,6]O)(CH3)	C(C[3,6]C[3,6]C[3]C[6])(OC)(O)	C[3,6](C[3,6]C[3]N[6]O)(C[3]C[3,6]HH)(C[6]C[6]HH)(COO){1|N<2>,2|C<3>}	O(CC[3,6]O)(CH3)	111.4260	0.000	1	111.4260	0.000	1	110.8080	0.764	2	110.8080	0.764	2	111.4220	0.861	15	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:H-1:	C(C[3]C[3]N[3]H)(OH)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]N[3]H)(OH)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	O(CC[3]O)(H)	111.4710	0.000	1	111.4710	0.000	1	111.4710	0.000	1	111.4710	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	3:3:	C[3]-4:O-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3]N[3]H)(OC[6a])(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H)	O(C[6a]C[6a]2)(CC[3]O)	C(C[3]C[3]N[3]H)(OC[6a])(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(COO)(H){2|C<3>}	O(C[6a]C[6a]2)(CC[3]O)	109.2210	0.000	1	109.2210	0.000	1	109.2210	0.000	1	109.2210	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:2:3:1:	4:3:	C[3]-4:O-2:H-1:	O[3]-3:H[3]-2:C-3:H-1:	C[6]-4:C-3:	C(C[3]H[3]O[3]H)(OC[6])(H)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	O(C[6]C[6]2H)(CC[3]H)	C(C[3]H[3]O[3]H)(OC[6])(H)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	O(C[6]C[6]2H)(CC[3]H)	113.0280	0.000	1	113.0280	0.000	1	113.0280	0.000	1	113.0280	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:2:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-3:N[5a]-3:N[3]-2:C-3:	C-3:C-4:	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO)	O(CC[3]O)(CH3)	C(C[3]N[5a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3])(N[5a]C[5a]2)(N[3]C[3])(COO){1|N<2>,2|H<1>,3|C<3>}	O(CC[3]O)(CH3)	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.3630	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-3:C[3]-3:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN)	O(CC[3]O)(CC3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3])(C[3]C[3]H)(COO)(CN){2|C<3>}	O(CC[3]O)(CC3)	111.0955	0.511	2	111.0955	0.261	2	111.0955	0.261	2	111.0955	0.261	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-3:C[3]-3:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	O(CC[3]O)(CH3)	112.5470	0.000	1	112.5470	0.000	1	112.5470	0.000	1	111.7683	1.133	7	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]C)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	111.8855	0.655	4	111.8855	0.429	4	112.0226	0.416	5	111.7683	1.133	7	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-3:C[6a]-3:C[3]-3:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3])(C[6a]C[6a]2)(C[3]C[3]Si)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	112.5710	0.000	1	112.5710	0.000	1	112.0226	0.416	5	111.7683	1.133	7	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:3:3:3:	3:4:	C[3]-4:O-2:O-1:	N[3]-3:N[3]-3:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[6a]N[3]2)(OC)(O)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]N[3]2)(OC)(O)	C[3](N[3]C[6a]N[3])2(C[6a]C[6a]2)(COO){2|H<1>,6|C<3>}	O(CC[3]O)(CH3)	109.7180	0.000	1	109.7180	0.000	1	109.7180	0.000	1	111.7683	1.133	7	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:2:3:	3:1:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C-3:H-1:	C(C[3]C[6a]C[3]O[3])(OH)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	O(CC[3]O)(H)	C(C[3]C[6a]C[3]O[3])(OH)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	O(CC[3]O)(H)	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	113.4480	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:2:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:O[3]-2:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]O[3]CH)(O[3]C[3])(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.1680	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:1:	3:4:	C[3]-4:O-2:O-1:	N[3]-3:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)(CH3)	109.5230	0.553	2	109.5230	0.306	2	109.5230	0.306	2	109.5230	0.306	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-3:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)(C[3]C[3]C)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	111.4800	0.000	1	111.4800	0.000	1	111.4800	0.000	1	110.9125	0.644	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[6a]C[6a]2)(C[3]N[3]HH)(N[3]C[3]S)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CCHH)	110.3450	0.000	1	110.3450	0.000	1	110.3450	0.000	1	110.9125	0.644	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[5,6]-3:C[3,5]-4:C[3,5]-4:C-3:	C-3:C-4:	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C[5,6])(OC)(O)	C[3](C[5,6]C[5,5,6]C[5,6])(C[3,5]C[3,5]C[5,6]C)(C[3,5]C[3,5]O[5]C)(COO){1|C<4>,1|H<1>,1|N<3>,2|O<2>,3|C<3>}	O(CC[3]O)(CH3)	110.9350	0.000	1	110.9350	0.000	1	110.9350	0.000	1	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	O(CC[3]O)(CC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CC3)	111.9060	0.000	1	111.9060	0.000	1	112.0687	0.511	6	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CC)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	112.0380	1.377	2	112.0380	1.897	2	112.0687	0.511	6	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)(CC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CC3)	111.5060	0.000	1	111.5060	0.000	1	112.0687	0.511	6	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]2)(C[3]C[3]CH)2(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	112.4140	0.000	1	112.4140	0.000	1	112.0687	0.511	6	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[6a]C[6a]N[6a])(C[3]C[3]CH)(C[3]C[3]HH)(COO){1|H<1>,2|C<3>}	O(CC[3]O)(CCHH)	112.5100	0.000	1	112.5100	0.000	1	112.0687	0.511	6	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	3:4:4:3:	3:4:	C[3]-4:O-2:O-1:	N[3]-3:C[3]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](N[3]C[3]N[5])(C[3]N[3]HH)(CC[6a]HN)(COO){2|C<3>}	O(CC[3]O)(CH3)	110.4100	0.000	1	110.4100	0.000	1	110.4100	0.000	1	111.7196	0.803	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]O[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]O[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CH3)	113.6670	0.000	1	113.6670	0.000	1	113.6670	0.000	1	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[5,6]C[6]O[3])(O[3]C[3,6])(COO)(H){1|C<3>,5|C<4>}	O(CC[3]O)(CH3)	111.8880	0.000	1	111.8880	0.000	1	110.9860	1.627	2	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,6]O[3]H)(OC)(O)	C[3](C[3,6]C[6]2O[3])(O[3]C[3,6])(COO)(H){2|C<3>,4|C<4>}	O(CC[3]O)(CH3)	110.0840	0.000	1	110.0840	0.000	1	110.9860	1.627	2	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H)	O(CC[3]O)(CCCH)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]C[5,6]O[3]H)(O[3]C[3])(COO)(H){1|H<1>,2|C<4>}	O(CC[3]O)(CCCH)	112.1300	0.820	2	112.1300	0.673	2	111.1656	1.785	8	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CC3)	109.6860	0.000	1	109.6860	0.000	1	111.1656	1.785	8	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CCCH)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CCCH)	113.5490	0.000	1	113.5490	0.000	1	111.1656	1.785	8	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]O[3]H)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(COO)(H)	O(CC[3]O)(CH3)	110.4575	0.168	4	110.4575	0.028	4	111.1656	1.785	8	111.3604	2.002	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C[6]-4:C-3:	C(C[3]C[3]O[3]H)(OC[6])(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H)	O(C[6]C[6]2H)(CC[3]O)	C(C[3]C[3]O[3]H)(OC[6])(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(H){2|C<3>}	O(C[6]C[6]2H)(CC[3]O)	109.0510	0.000	1	109.0510	0.000	1	109.0510	0.000	1	109.0510	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-2:	C-3:C-4:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN)	O(CC[3]O)(CCHH)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)(CN){2|C<3>}	O(CC[3]O)(CCHH)	110.8140	0.000	1	110.8140	0.000	1	110.8140	0.000	1	110.8140	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C-3:C-4:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(COO)2{2|C<3>}	O(CC[3]O)(CH3)	110.5735	1.150	4	110.5735	1.323	4	110.0152	1.542	6	109.9061	1.152	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-3:C-3:	C-3:C-4:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[3]O)(COO)	O(CC[3]O)(CH3)	108.8985	0.023	2	108.8985	0.001	2	110.0152	1.542	6	109.9061	1.152	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:S-3:C-3:	C-3:C-4:	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	O(CC[3]O)(CC3)	C(C[3]C[3]O[3]S)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(SC[6a]O)(COO)	O(CC[3]O)(CC3)	109.5790	0.256	2	109.5790	0.066	2	109.5790	0.066	2	109.9061	1.152	8	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]C[5]H)(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]C[5]H)(CC[3]O)	109.2015	0.233	2	109.2015	0.054	2	111.1918	3.263	9	110.7902	3.416	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]HH)(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(CC[3]HH)(CC[3]O)	111.5692	1.948	5	111.5692	3.794	5	111.1918	3.263	9	110.7902	3.416	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-4:C-3:	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[6a]CH)(CC[3]O)	C(C[3]C[3]O[3]C)(OC)(O)	C[3](C[3]O[3]HH)(O[3]C[3])(CHHO)(COO)	O(CC[6a]CH)(CC[3]O)	112.2385	0.227	2	112.2385	0.052	2	111.1918	3.263	9	110.7902	3.416	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:2:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C[6]-4:C-3:	C(C[3]C[3]O[3]C)(OC[6])(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(C[6]C[6]2H)(CC[3]O)	C(C[3]C[3]O[3]C)(OC[6])(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CH3)(COO)	O(C[6]C[6]2H)(CC[3]O)	108.9830	0.262	2	108.9830	0.068	2	108.9830	0.068	2	110.7902	3.416	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:2:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]O[3])(OC)(O)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	110.3730	0.000	1	110.3730	0.000	1	110.3730	0.000	1	110.3730	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:1:	C[3]-4:O-2:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:H-1:	C(C[3]C[3]N[3]H)(OH)(H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	O(CC[3]H)(H)	C(C[3]C[3]N[3]H)(OH)(H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	O(CC[3]H)(H)	110.1440	0.000	1	110.1440	0.000	1	110.1440	0.000	1	110.1440	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]N[3,5]H)(OC)(O)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]N[3,5]H)(OC)(O)	C[3](C[3,5]C[5,5]N[3,5]C)(N[3,5]C[3,5]C[5])(COO)(H){1|H<1>,1|N<3>,3|C<3>}	O(CC[3]O)(CCHH)	109.8250	0.000	1	109.8250	0.000	1	109.8250	0.000	1	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]N[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]N[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[5]N[3])(N[3]C[3,5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CCHH)	111.4000	2.645	2	111.4000	6.994	2	111.4000	6.994	2	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C[6])(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[3]O)(CCHH)	110.9370	0.000	1	110.9370	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(COO)(H){2|C<3>}	O(CC[3]O)(CC3)	108.9590	0.000	1	108.9590	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)(CCHH)	109.9190	0.000	1	109.9190	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]C)(COO)(H)	O(CC[3]O)(CH3)	109.2990	0.000	1	109.2990	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]H)(COO)(H)	O(CC[3]O)(CC3)	110.4690	0.000	1	110.4690	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-4:	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]N[3]H)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]S)(COO)(H)	O(CC[3]O)(CC3)	108.4510	0.000	1	108.4510	0.000	1	109.6723	0.887	6	110.0732	1.997	9	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	O(CC[3]O)(CC3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)(CN)	O(CC[3]O)(CC3)	110.6347	0.600	3	110.6347	0.360	3	110.6347	0.360	3	110.6347	0.360	3	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(COO)2	O(CC[3]O)(CH3)	111.2245	0.380	4	111.2245	0.144	4	111.2245	0.144	4	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-3:N[5]-3:C-3:	C-3:C-4:	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2N[5])(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]C)(N[5]C[5]2)(COO){2|C<3>,2|O<1>}	O(CC[3]O)(CH3)	112.0240	0.346	2	112.0240	0.120	2	112.0240	0.120	2	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:N[3]-3:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]N[3])(OC)(O)	C[3](C[3]C[6a]N[3]H)(C[6a]C[6a]2)(N[3]C[3]S)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:C-4:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]H)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	110.9207	1.232	8	110.9207	1.517	8	111.1319	1.544	11	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:C-4:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]CH)(N[3]C[3]S)(COO)2	O(CC[3]O)(CCHH)	111.9895	1.730	2	111.9895	2.994	2	111.1319	1.544	11	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:N[3]-3:C-3:C-3:	C-3:C-4:	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3]N[3]C)(OC)(O)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	O(CC[3]O)(CCHH)	111.1060	0.000	1	111.1060	0.000	1	111.1319	1.544	11	111.2177	1.051	18	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	N[5]-3:C-3:	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(N[5]C[5]2)(CC[3]O)	C(C[3]C[6a]C[3]2)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(N[5]C[5]2)(CC[3]O)	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]BrC)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CC3)	110.9510	0.000	1	110.9510	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[3]SiH)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	113.6020	0.000	1	113.6020	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CC3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){1|N<2>,1|O<2>,2|C<3>,2|H<1>}	O(CC[3]O)(CC3)	109.9010	0.000	1	109.9010	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]B[5]C[3])(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,2|O<2>,4|C<3>}	O(CC[3]O)(CCHH)	112.8620	0.000	1	112.8620	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	112.6870	0.653	2	112.6870	0.427	2	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	111.4675	1.621	2	111.4675	2.629	2	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]CH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	110.7630	1.681	2	110.7630	2.827	2	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	112.2640	0.000	1	112.2640	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]Si)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	111.7990	0.000	1	111.7990	0.000	1	111.7678	1.703	12	111.7678	1.703	12	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:3:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[6a]-3:C[3]-4:C-3:	C-4:C-3:	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO)	O(CC[6a]HH)(CC[3]O)	C(C[3]C[6a]C[3]2)(OC)(O)	C[3](C[3]C[6a]C[3]N)(C[6a]C[6a]2)(C[3]C[3]HH)(COO){2|H<1>,4|C<3>}	O(CC[6a]HH)(CC[3]O)	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:2:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:I-2:C-3:	C-3:C-4:	C(C[3]C[3]2I)(OC)(O)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3]2I)(OC)(O)	C[3](C[3]C[3]HH)2(IC[6a])(COO)	O(CC[3]O)(CCHH)	110.4780	0.000	1	110.4780	0.000	1	110.4780	0.000	1	111.4280	1.805	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:2:3:	3:4:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:O[3]-2:C-3:	C-3:C-4:	C(C[3]C[3]C[5]O[3])(OC)(O)	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO)	O(CC[3]O)(CC3)	C(C[3]C[3]C[5]O[3])(OC)(O)	C[3](C[5]C[5,6]O[5]O)(C[3]O[3]HH)(O[3]C[3])(COO){1|C<4>,1|N<3>,2|C<3>}	O(CC[3]O)(CC3)	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	111.4280	1.805	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])(C[3,5]C[3,5]C[5,5]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[3]O)(H)	109.8770	0.000	1	109.8770	0.000	1	110.9740	2.407	2	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3,5]2H)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)(H){1|C<3>,1|C<4>,1|F<1>,1|H<1>,1|N<4>}	O(CC[3]O)(H)	112.0710	0.000	1	112.0710	0.000	1	110.9740	2.407	2	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3,6,6]2H)(OH)(O)	C[3](C[3,6,6]C[3,6,6]C[4,6,6]C)(C[3,6,6]C[3,6,6]C[6,6]H)(COO)(H){3|C<4>,3|H<1>}	O(CC[3]O)(H)	112.3035	0.983	4	112.3035	0.967	4	112.3035	0.967	4	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3,6]2H)(OH)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[3]O)(H)	113.5083	0.816	3	113.5083	0.666	3	113.5083	0.666	3	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:H-1:	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)(H)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)(H)	114.6440	0.000	1	114.6440	0.000	1	114.7050	0.007	2	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:F-1:	C-3:H-1:	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)(H)	C(C[3]C[3]2F)(OH)(O)	C[3](C[3]C[3]FF)(C[3]C[3]HH)(COO)(F)	O(CC[3]O)(H)	114.7660	0.000	1	114.7660	0.000	1	114.7050	0.007	2	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[3]O)(H)	117.6020	0.000	1	117.6020	0.000	1	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(H)	112.1060	0.881	3	112.1060	0.776	3	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)(H){1|H<1>,2|C<4>}	O(CC[3]O)(H)	111.9690	0.447	4	111.9690	0.200	4	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)(H)	113.8165	0.160	10	113.8165	0.026	10	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)(H)	113.2060	1.115	3	113.2060	1.242	3	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(H)	C(C[3]C[3]2H)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)(H)	115.2393	1.893	3	115.2393	3.583	3	113.5540	2.362	24	113.3255	2.393	35	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:2:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:N-2:	C(C[3]C[3]2H)(ON)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)(NC)	C(C[3]C[3]2H)(ON)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[3]O)(NC)	109.1275	0.237	2	109.1275	0.056	2	109.1275	0.056	2	109.1275	0.056	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(C[6a]C[6a]2)(CC[3]O)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(C[6a]C[6a]2)(CC[3]O)	110.7740	0.000	1	110.7740	0.000	1	109.4140	3.699	2	109.0097	2.340	3	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H)	O(C[6a]C[6a]2)(CC[3]O)	C(C[3]C[3]2H)(OC[6a])(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(C[6a]C[6a]2)(CC[3]O)	108.0540	0.000	1	108.0540	0.000	1	109.4140	3.699	2	109.0097	2.340	3	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	N[5]-3:C-3:	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(N[5]C[5]2)(CC[3]O)	C(C[3]C[3]2H)(ON[5])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(N[5]C[5]2)(CC[3]O)	108.2010	0.000	1	108.2010	0.000	1	108.2010	0.000	1	109.0097	2.340	3	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	B[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]B[3]C[3]H)(OC)(O)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]B[3]C[3]H)(OC)(O)	C[3](B[3]C[3]C[5]H)(C[3]B[3]CH)(COO)(H){2|N<3>}	O(CC[3]O)(CH3)	111.1231	0.314	8	111.1231	0.099	8	111.1231	0.099	8	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[3]O)(CH3)	109.3805	0.479	2	109.2706	0.205	7	109.2706	0.205	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	109.8140	0.000	1	109.2706	0.205	7	109.2706	0.205	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){1|O<2>,2|C<3>,2|C<4>}	O(CC[3]O)(CH3)	108.9775	0.244	2	109.2706	0.205	7	109.2706	0.205	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5,6]2H)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]C)2(COO)(H){2|O<2>,3|C<3>}	O(CC[3]O)(CH3)	109.1820	0.658	2	109.2706	0.205	7	109.2706	0.205	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(COO)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	O(CC[3]O)(CH3)	114.2200	0.000	1	114.2200	0.000	1	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)(CH3)	110.0920	0.000	1	110.1685	0.012	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(COO)(H){1|O<1>,1|O<2>,2|H<1>}	O(CC[3]O)(CH3)	110.2450	0.000	1	110.1685	0.012	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[3]O)(CC3)	109.9170	0.000	1	109.9170	0.000	1	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]N[5]H)(COO)(H){1|C<4>,1|O<1>,1|S<4>}	O(CC[3]O)(CCHH)	110.2700	0.000	1	110.2700	0.000	1	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[3]O)(CCHH)	112.4150	0.000	1	111.1800	3.050	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(COO)(H){1|C<4>,1|O<1>}	O(CC[3]O)(CCHH)	109.9450	0.000	1	111.1800	3.050	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]C[5]N[5])(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[3]O)(CH3)	108.8190	0.000	2	108.8190	0.000	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5,5]H)(C[3,5]C[3,5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|O<1>}	O(CC[3]O)(CCHH)	110.9820	0.000	1	110.9820	0.000	1	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3,5]2H)(OC)(O)	C[3](C[3,5]C[3,5]N[5]H)(C[3,5]C[3,5]2H)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[3]O)(CC3)	109.9900	0.366	2	109.9900	0.134	2	110.4753	2.270	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CC)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CC3)	109.1760	0.000	1	109.1760	0.000	1	110.2393	0.538	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CCHH)	110.0690	0.000	1	110.0690	0.000	1	110.2393	0.538	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(COO)(H){1|N<3>,1|O<1>,4|C<3>}	O(CC[3]O)(CCHH)	110.0130	0.354	2	110.0130	0.125	2	110.2393	0.538	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,5]C[3]H)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(COO)(H){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CH3)	110.8013	0.669	3	110.8013	0.447	3	110.2393	0.538	7	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]2H)2(COO)(H){1|C<3>,1|H<1>,2|C<4>,2|O<2>}	O(CC[3]O)(CH3)	111.2090	0.000	1	111.2090	0.000	1	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[3]O)(CCHH)	110.9410	0.000	1	110.6860	0.246	3	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|N<2>,2|C<4>,2|H<1>}	O(CC[3]O)(CCHH)	111.0030	0.000	1	110.6860	0.246	3	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[3]O)(CCHH)	110.1140	0.000	1	110.6860	0.246	3	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[3]O)(CCHH)	110.5050	0.000	1	111.3230	1.338	2	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(H){2|C<3>,4|H<1>}	O(CC[3]O)(CCHH)	112.1410	0.000	1	111.3230	1.338	2	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[3,6]C[6a]C[6])(C[3,6]C[6,6a]C[3,6]C)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	109.4450	0.000	1	109.4450	0.000	1	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]C[6]H)(COO)(H){1|Cl<1>,1|N<3>,2|N<2>}	O(CC[3]O)(CCHH)	108.9020	0.057	2	108.9020	0.003	2	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]C)(C[3,6]C[3,6]C[6]H)(COO)(H){1|O<2>,2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	110.1510	0.000	1	110.1510	0.000	1	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]N)(COO)(H){1|H<1>,3|C<3>}	O(CC[3]O)(CCHH)	109.7710	0.164	2	109.7710	0.027	2	110.2379	0.946	12	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[3]C[6]2)(C[3]C[3,6]HS)(COO)(H){2|C<4>,4|H<1>}	O(CC[3]O)(CCHH)	108.0670	0.000	1	108.0670	0.000	1	109.0590	0.955	3	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3,6]C[6,6a]C[3]C[6])(C[3]C[3,6]C[6a]H)(COO)(H){1|H<1>,5|C<3>}	O(CC[3]O)(CCHH)	109.5550	0.659	2	109.5550	0.434	2	109.0590	0.955	3	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]C[3]H)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(H){2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	109.7760	0.000	1	109.7760	0.000	1	109.7760	0.000	1	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCCH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCCH)	118.2600	1.387	2	118.2600	1.925	2	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCHH)	115.2326	0.724	8	115.2326	0.525	8	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CH3)	109.6189	1.078	14	109.6189	1.162	14	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	110.1020	0.000	1	110.1020	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CC3)	109.7810	0.000	1	109.7810	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	110.4960	0.000	1	110.4960	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HS)(COO)(H)	O(CC[3]O)(CCHH)	111.8120	0.000	1	111.8120	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)2(COO)(H)	O(CC[3]O)(CC3)	110.2470	0.165	2	110.2470	0.027	2	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CN)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CH3)	110.1105	0.735	2	110.1105	0.540	2	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)(C[3]C[3]NN)(COO)(H)	O(CC[3]O)(CH3)	109.4300	0.000	1	109.4300	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]N[5]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)(CCHH)	111.4770	0.000	1	111.4770	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CCHH)	110.7430	0.000	1	110.7430	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(H){2|C<3>}	O(CC[3]O)(CCHH)	111.0570	0.161	2	111.0570	0.026	2	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CC3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)(CC3)	110.3940	0.000	1	110.3940	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H)	O(CC[3]O)(CH3)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(H){2|C<3>}	O(CC[3]O)(CH3)	108.7650	0.000	1	108.7650	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H)	O(CC[3]O)(CCHH)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)(H){2|C<3>}	O(CC[3]O)(CCHH)	112.4040	0.000	1	112.4040	0.000	1	111.5320	7.729	40	110.8038	4.493	90	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[5a]HH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[5a]HH)(CC[3]O)	109.5630	0.000	1	109.5630	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[6a]CH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[6a]CH)(CC[3]O)	110.4048	0.968	4	110.4048	0.938	4	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[6a]HH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(CC[6a]HH)(CC[3]O)	108.6190	0.000	1	108.6190	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[6a]HH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(COO)(H)	O(CC[6a]HH)(CC[3]O)	110.3950	0.000	1	110.3950	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[6a]CH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CC)2(COO)(H)	O(CC[6a]CH)(CC[3]O)	109.0720	0.000	1	109.0720	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[6a]CH)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(H)	O(CC[6a]CH)(CC[3]O)	112.3900	0.000	1	112.3900	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[6a]CC)(CC[3]O)	C(C[3]C[3]2H)(OC)(O)	C[3](C[3]C[3]HH)2(COO)(H)	O(CC[6a]CC)(CC[3]O)	109.3160	0.000	1	109.3160	0.000	1	110.0974	1.408	10	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5,6]-4:C-3:	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[3]O)	C(C[3]C[3]2H)(OC[5,6])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(C[5,6]C[5,5,6]C[5,6]H)(CC[3]O)	112.3330	5.711	2	112.3330	32.611	2	112.3330	32.611	2	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:1:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C-3:	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(C[5]C[5,6]C[5]C)(CC[3]O)	C(C[3]C[3]2H)(OC[5])(O)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(COO)(H)	O(C[5]C[5,6]C[5]C)(CC[3]O)	122.2420	1.640	2	122.2420	2.691	2	122.2420	2.691	2	112.1517	22.605	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:O-2:	C-3:H-1:	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	O(CC[3]O)(H)	C(C[3]C[3]2O)(OH)(O)	C[3](C[3]C[3]HH)2(COO)(OH)	O(CC[3]O)(H)	115.7260	0.000	1	115.7260	0.000	1	115.7260	0.000	1	115.7260	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[3,5]N[5]H)(COO)(CN){3|C<3>}	O(CC[3]O)(CH3)	111.4500	0.000	1	111.4500	0.000	1	111.4500	0.000	1	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN)	O(CC[3]O)(CH3)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]2)(C[3]C[3,5]CC)(COO)(CN){2|C<3>,2|O<1>}	O(CC[3]O)(CH3)	109.0358	0.440	4	109.0358	0.194	4	109.0358	0.194	4	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3,6,6]-4:C[3,6,6]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN)	O(CC[3]O)(CC3)	C(C[3]C[3,6,6]2C)(OC)(O)	C[3](C[3,6,6]C[3,6,6]C[3x6]H)2(COO)(CN){2|C<3>,2|H<1>,2|N<3>}	O(CC[3]O)(CC3)	111.2860	0.000	1	111.2860	0.000	1	111.2860	0.000	1	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN)	O(CC[3]O)(CC3)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(COO)(CN){1|O<2>,2|H<1>,3|C<4>}	O(CC[3]O)(CC3)	110.5050	0.000	1	110.5050	0.000	1	110.5050	0.000	1	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3,6]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN)	O(CC[3]O)(CH3)	C(C[3]C[3,6]C[3]C)(OC)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(COO)(CN){2|C<3>,2|N<3>,2|O<1>}	O(CC[3]O)(CH3)	108.5300	0.000	1	108.5300	0.000	1	108.5300	0.000	1	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]HH)(COO)(CN){1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)(CH3)	111.6045	0.866	2	111.6045	0.750	2	110.9010	0.769	6	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN)	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)(CN){2|C<3>}	O(CC[3]O)(CCHH)	111.1160	0.000	1	111.1160	0.000	1	110.9010	0.769	6	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN)	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)(CN){2|C<3>}	O(CC[3]O)(CCHH)	111.1370	0.000	1	111.1370	0.000	1	110.9010	0.769	6	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN)	O(CC[3]O)(CC3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)(CN){2|C<3>}	O(CC[3]O)(CC3)	110.3430	0.000	1	110.3430	0.000	1	110.9010	0.769	6	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:2:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-2:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HS)(COO)(CN){2|C<3>}	O(CC[3]O)(CH3)	109.6010	0.000	1	109.6010	0.000	1	110.9010	0.769	6	110.2371	1.415	14	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:H-1:	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	O(CC[3]O)(H)	C(C[3]C[3,5]2C)(OH)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	O(CC[3]O)(H)	113.8900	0.000	1	113.8900	0.000	1	113.8900	0.000	1	114.7986	4.465	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:H-1:	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(H)	C(C[3]C[3,5]2C[6a])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,6|H<1>}	O(CC[3]O)(H)	114.1055	0.315	2	114.1055	0.099	2	114.1055	0.099	2	114.7986	4.465	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:H-1:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)(H)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)(H)	115.3121	2.557	7	115.3121	6.538	7	115.3121	6.538	7	114.7986	4.465	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:H-1:	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH)	O(CC[3]O)(H)	C(C[3]C[3]2N)(OH)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[6a]C[3]H)(COO)(NCH){1|O<2>,3|C<3>}	O(CC[3]O)(H)	113.4990	0.000	1	113.4990	0.000	1	113.4990	0.000	1	114.7986	4.465	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,4]-4:C[3,4]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,4]2C[6a])(OC)(O)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,4]2C[6a])(OC)(O)	C[3](C[3,4]C[3,4]2H)2(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[3]O)(CH3)	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,4]-4:C[3]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,4]C[6a]C[3])(OC)(O)	C[3](C[3,4]C[3]C[4]2)(C[3]C[3,4]HH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	O(CC[3]O)(CH3)	112.1580	0.000	1	112.1580	0.000	1	112.1580	0.000	1	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(C[3,5,6,6]C[3,5,6,6]C[5,6,6]2)(COO)2{2|C<4>,6|C<3>}	O(CC[3]O)(CCHH)	108.7767	1.745	4	108.7767	3.045	4	109.7877	1.889	31	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	O(CC[3]O)(CC3)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	O(CC[3]O)(CC3)	110.7380	2.080	6	110.7380	4.327	6	109.7877	1.889	31	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(COO)2{8|C<3>}	O(CC[3]O)(CCHH)	109.4668	0.927	13	109.4668	0.860	13	109.7877	1.889	31	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]C[5,6,6])(C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)(COO)2{8|C<3>}	O(CC[3]O)(CCHH)	110.1017	0.750	8	110.1017	0.563	8	109.7877	1.889	31	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)2(COO)2{1|C<4>,4|H<1>}	O(CC[3]O)(CH3)	111.0480	0.000	1	111.0480	0.000	1	110.7740	0.118	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[3]O)(CH3)	110.6370	0.352	2	110.6370	0.124	2	110.7740	0.118	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[3]O)(CH3)	112.0600	0.000	1	112.3365	0.153	2	111.6824	0.744	5	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){3|C<3>,3|H<1>}	O(CC[3]O)(CH3)	112.6130	0.000	1	112.3365	0.153	2	111.6824	0.744	5	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[3,5]O[5]C)(C[3,5]C[3,5]2H)(C[6a]C[6a]2)(COO){2|C<3>,2|C<4>,3|H<1>}	O(CC[3]O)(CH3)	110.7770	0.274	2	110.7770	0.075	2	111.6824	0.744	5	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5]2C[6a])(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]O[5]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	O(CC[3]O)(CH3)	112.1850	0.000	1	112.1850	0.000	1	111.6824	0.744	5	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[3]O)(CCHH)	112.1370	0.000	1	112.1370	0.000	1	110.4904	2.475	9	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(CCO)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CCHH)	110.0955	0.378	2	110.0955	0.143	2	110.4904	2.475	9	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[3]O)(CH3)	110.6045	2.317	2	109.6020	3.279	4	110.4904	2.475	9	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(COO)2{1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CH3)	108.5995	0.668	2	109.6020	3.279	4	110.4904	2.475	9	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[3]C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	O(CC[3]O)(CCHH)	111.8390	0.074	2	111.8390	0.005	2	110.4904	2.475	9	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]C[6a]C[3])(OC)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]CH)(C[6a]C[6a]2)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[3]O)(CCHH)	111.2300	0.000	1	111.2300	0.000	1	111.2300	0.000	1	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	111.8740	0.000	1	111.8740	0.000	1	112.2563	0.136	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]O)(CH3)	112.4475	0.228	2	112.4475	0.052	2	112.2563	0.136	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)2(C[6a]C[6a]2)(COO){4|C<3>,6|H<1>}	O(CC[3]O)(CH3)	112.2600	0.000	1	112.2600	0.000	1	112.1517	0.024	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){1|N<3>,2|C<4>,3|C<3>,3|H<1>}	O(CC[3]O)(CH3)	112.2220	0.000	1	112.0975	0.031	2	112.1517	0.024	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C[6a]-3:C-3:	C-3:C-4:	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,6]2C[6a])(OC)(O)	C[3](C[3,6]C[5a,6]C[3,6]H)(C[3,6]C[3,6]2H)(C[6a]C[6a]2)(COO){2|C<4>,3|H<1>,4|C<3>}	O(CC[3]O)(CH3)	111.9730	0.000	1	112.0975	0.031	2	112.1517	0.024	3	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]C[5]H)(C[3]C[3]CC)(COO)2{1|C<4>,1|H<1>,1|O<2>}	O(CC[3]O)(CH3)	112.0385	1.310	2	112.0385	1.717	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	O(CC[3]O)(CH3)	111.4480	0.000	1	111.4480	0.000	1	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CC[3]O)(COO)	O(CC[3]O)(CH3)	111.7170	0.000	1	111.7170	0.000	1	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[5a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	113.7805	0.213	2	113.7805	0.045	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[6a]C[3]H)(COO)2{4|C<3>}	O(CC[3]O)(CH3)	109.9660	0.750	2	109.9660	0.562	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(COO)2{2|C<3>}	O(CC[3]O)(CCHH)	108.9010	1.786	2	108.9010	3.190	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]O)(COO){2|C<3>}	O(CC[3]O)(CCHH)	109.1480	0.000	1	109.1480	0.000	1	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	O(CC[3]O)(CCHH)	110.3215	0.855	10	110.3215	0.731	10	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	109.7675	0.803	4	109.7675	0.645	4	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CS)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	108.7400	0.337	2	108.7400	0.113	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]O)(COO){2|C<3>}	O(CC[3]O)(CH3)	111.6545	2.443	2	111.6545	5.969	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	O(CC[3]O)(CC3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	O(CC[3]O)(CC3)	109.8550	0.000	1	109.8550	0.000	1	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CNO)(COO){2|C<3>}	O(CC[3]O)(CH3)	112.3565	0.650	8	112.3565	0.423	8	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	111.7528	0.762	14	111.7528	0.580	14	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HN)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	110.9728	0.816	6	110.9728	0.666	6	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]N[6a]C[3]H)(C[3]C[3]HH)(COO)2{2|C<3>}	O(CC[3]O)(CH3)	112.0640	0.113	2	112.0640	0.013	2	111.1328	1.925	60	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	O(CC[3]O)(CH3)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CF)(C[3]C[3]HH)(COO)(NCC)	O(CC[3]O)(CH3)	111.9810	0.000	1	111.9810	0.000	1	114.1165	9.474	4	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(CC[3]O)(CCHH)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(COO)(NOO)	O(CC[3]O)(CCHH)	118.6010	0.000	1	118.6010	0.000	1	114.1165	9.474	4	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:C-4:	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH)	O(CC[3]O)(CH3)	C(C[3]C[3]2N)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(COO)(NCH){2|C<3>}	O(CC[3]O)(CH3)	112.9420	0.996	2	112.9420	0.991	2	114.1165	9.474	4	110.9178	2.682	121	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-4:C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[5]HH)(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[5]HH)(CC[3]O)	112.5900	0.000	1	112.5900	0.000	1	116.0259	15.657	7	114.7732	13.158	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-4:C-3:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[6a]CH)(CC[3]O)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(COO)2	O(CC[6a]CH)(CC[3]O)	116.5985	4.004	6	116.5985	16.034	6	116.0259	15.657	7	114.7732	13.158	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:3:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C[5]-4:C-3:	C(C[3]C[3]2C)(OC[5])(O)	C[3](C[3]C[3]HH)2(COO)2	O(C[5]C[5]2H)(CC[3]O)	C(C[3]C[3]2C)(OC[5])(O)	C[3](C[3]C[3]HH)2(COO)2	O(C[5]C[5]2H)(CC[3]O)	112.5810	1.574	4	112.5810	2.476	4	112.5810	2.476	4	114.7732	13.158	11	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:1:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C[6]-4:C-3:	C-3:H-1:	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO)	O(CC[3]O)(H)	C(C[3]C[3,5]2C[6])(OH)(O)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(C[6]C[6]2O)(COO){5|C<4>,6|H<1>}	O(CC[3]O)(H)	116.5785	1.128	2	116.5785	1.272	2	116.5785	1.272	2	115.6756	3.501	10	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:H-1:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	O(CC[3]O)(H)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[3]BrC)(C[3]C[3]CH)(CCHH)(COO)	O(CC[3]O)(H)	112.6230	0.223	2	112.6230	0.050	2	113.7923	4.127	3	115.6756	3.501	10	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:1:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:H-1:	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO)	O(CC[3]O)(H)	C(C[3]C[3]2C)(OH)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)(H)	116.1310	0.000	1	116.1310	0.000	1	113.7923	4.127	3	115.6756	3.501	10	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:1:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:H-1:	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO)	O(CC[3]O)(H)	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,5]N[5]H)(C[3]C[3]HH)2(COO){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	O(CC[3]O)(H)	114.4960	0.000	1	114.4960	0.000	1	116.4444	1.690	5	115.6756	3.501	10	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:1:	C[3]-4:O-2:O-1:	C[5]-4:C[3]-4:C[3]-4:C-3:	C-3:H-1:	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO)	O(CC[3]O)(H)	C(C[3]C[3]2C[5])(OH)(O)	C[3](C[5]C[5,6]O[5]H)(C[3]C[3]CH)(C[3]C[3]HH)(COO){3|C<3>}	O(CC[3]O)(H)	116.9315	0.819	4	116.9315	0.671	4	116.4444	1.690	5	115.6756	3.501	10	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6,6]-4:C[3,5,6,6]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3,5,6,6]2C)(OC)(O)	C[3](C[3,5,6,6]C[3,5,6,6]C[5,6,6a]2)2(CCHH)(COO){8|C<3>}	O(CC[3]O)(CH3)	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5,6]-4:C[3,5,6]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3,5,6]2C)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5,6]2C)(OC)(O)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCHH)(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[3]O)(CCHH)	110.3440	0.000	1	110.3440	0.000	1	110.3440	0.000	1	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3,5]-4:C[3,5]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,5]2C)(OC)(O)	C[3](C[3,5]C[5,6a]C[3,5]C[5])(C[3,5]C[3,5]C[5]2)(CF3)(COO){1|N<3>,3|O<1>,4|C<3>}	O(CC[3]O)(CCHH)	109.6950	0.000	1	109.6950	0.000	1	109.6950	0.000	1	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCHH)(COO){1|H<1>,1|N<2>,2|C<3>}	O(CC[3]O)(CCHH)	111.0210	0.000	1	111.0210	0.000	1	111.6030	0.408	3	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3,6]-4:C[3,6]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3,6]2C)(OC)(O)	C[3](C[3,6]C[3,6]C[6]H)(C[3,6]C[3,6]N[6]H)(CF3)(COO){1|C<4>,1|N<2>,2|C<3>}	O(CC[3]O)(CCHH)	111.8940	0.554	2	111.8940	0.307	2	111.6030	0.408	3	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[3]HH)2(CHHO)(COO)	O(CC[3]O)(CCHH)	111.4410	0.000	1	111.4410	0.000	1	112.3411	0.436	9	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)(CH3)	112.4725	0.496	6	112.4725	0.246	6	112.3411	0.436	9	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CC[6a]HH)(COO){2|C<3>}	O(CC[3]O)(CH3)	111.5780	0.000	1	111.5780	0.000	1	112.3411	0.436	9	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO)	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCCO)(COO){2|C<3>}	O(CC[3]O)(CH3)	113.2160	0.000	1	113.2160	0.000	1	112.3411	0.436	9	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	3:4:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:C[3]-4:C-3:	C-3:C-4:	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO)	O(CC[3]O)(CCHH)	C(C[3]C[3]3)(OC)(O)	C[3](C[3]C[3]PdC)(C[3]C[3]2C)(C[3]C[3]CC)(COO){1|C<3>,2|C<4>}	O(CC[3]O)(CCHH)	111.4498	0.629	4	111.4498	0.396	4	111.4498	0.396	4	111.7681	0.849	19	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:1:	4:4:4:3:	4:3:	C[3]-4:O-2:O-1:	C[3]-4:C[3]-4:P-4:C-3:	C[6]-4:C-3:	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO)	O(C[6]C[6]2H)(CC[3]O)	C(C[3]C[3]2P)(OC[6])(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(PO3)(COO){2|C<3>}	O(C[6]C[6]2H)(CC[3]O)	114.0150	0.000	1	114.0150	0.000	1	114.0150	0.000	1	114.0150	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:2:	4:3:2:3:	3:4:	C[3]-4:N-2:O-2:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C-3:C-4:	C(C[3]C[6a]C[3]O[3])(NS)(OC)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO)	O(CC[3]N)(CH3)	C(C[3]C[6a]C[3]O[3])(NS)(OC)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO){2|H<1>,4|C<3>}	O(CC[3]N)(CH3)	108.0280	0.000	1	108.0280	0.000	1	108.0280	0.000	1	108.0280	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:2:2:	4:4:3:3:	3:4:	C[3]-4:O-2:O-2:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-4:	C(C[3]C[3]2C)(OSn)(OC)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)(CH3)	C(C[3]C[3]2C)(OSn)(OC)	C[3](C[3]C[3]HH)2(COO)2	O(CC[3]O)(CH3)	113.0225	0.624	2	113.0225	0.390	2	113.0225	0.390	2	113.0225	0.390	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:3:3:1:	3:3:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-3:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	O(CC[3]C)(CCO)	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	O(CC[3]C)(CCO)	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C-3:O-2:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3,5,6]2H)(CCC)(OC)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	O(CC[3]C)(CCO)	C(C[3]C[3,5,6]2H)(CCC)(OC)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	O(CC[3]C)(CCO)	114.9050	0.000	1	114.9050	0.000	1	114.9050	0.000	1	113.5066	1.794	5	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C-3:O-2:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	O(CC[3]C)(CCO)	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[3]C)(CCO)	111.6370	0.000	1	111.6370	0.000	1	111.6370	0.000	1	113.5066	1.794	5	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	O(CC[3]C)(CCO)	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	O(CC[3]C)(CCO)	113.4340	0.000	1	113.4340	0.000	1	113.1630	0.147	2	113.5066	1.794	5	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(CCS)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)(CCO)	C(C[3]C[3]2H)(CCS)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)(CCO)	112.8920	0.000	1	112.8920	0.000	1	113.1630	0.147	2	113.5066	1.794	5	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C[6]-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H)	O(CC[3]C[6])(CCO)	C(C[3]C[3]2H)(C[6]C[6]2)(OC)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CC[6]O)(H){2|C<3>}	O(CC[3]C[6])(CCO)	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	113.5066	1.794	5	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:1:	3:4:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(CC[6]C)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)(CH3)	C(C[3]C[3]2H)(CC[6]C)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	O(CC[3]C)(CH3)	113.0250	0.116	2	113.0250	0.013	2	113.0250	0.013	2	113.0250	0.013	2	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:3:	3:4:	C[3]-4:C-3:O-2:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:Si-4:	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	O(CC[3]C)(SiC3)	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	O(CC[3]C)(SiC3)	109.7030	0.000	1	109.7030	0.000	1	109.7030	0.000	1	113.5303	11.114	3	111.5231	5.177	453	111.4886	4.724	522
930	486	893	0:SP2_SP2_SP3	C	C[3]	O	4:3:2:	4:4:3:3:	3:4:	C[3]-4:C-3:O-2:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:Si-4:	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	O(CC[3]C)(SiC3)	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[3]C)(SiC3)	115.4440	0.505	2	115.4440	0.255	2	115.4440	0.255	2	113.5303	11.114	3	111.5231	5.177	453	111.4886	4.724	522
930	486	909	0:SP2_SP2_SP3	C	C[3,5,5]	S	4:2:1:	4:4:4:3:	3:4:	C[3,5,5]-4:S-2:O-1:	C[3,5]-4:C[3,5]-4:C[5,5]-4:C-3:	C-3:C-4:	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS)	S(CC[3,5,5]O)(CH3)	C(C[3,5,5]C[3,5]2C[5,5])(SC)(O)	C[3,5,5](C[3,5]C[5,6a]C[3,5]C)(C[3,5]C[5,6a]C[3,5]H)(C[5,5]C[5,6a]2H)(COS){4|C<3>}	S(CC[3,5,5]O)(CH3)	113.8800	0.000	1	113.8800	0.000	1	113.8800	0.000	1	113.8800	0.000	1	113.8800	0.000	1	115.3775	4.485	2
930	486	909	0:SP2_SP2_SP3	C	C[3]	S	4:3:2:	4:4:3:1:	3:3:	C[3]-4:C-3:S-2:	C[3]-4:C[3]-4:C-3:H-1:	C[5a]-3:C-3:	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	C[3](C[3]C[3]HH)2(CCS)(H)	S(C[5a]N[5a]2)(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	C[3](C[3]C[3]HH)2(CCS)(H)	S(C[5a]N[5a]2)(CC[3]C)	116.8750	0.000	1	116.8750	0.000	1	116.8750	0.000	1	116.8750	0.000	1	116.8750	0.000	1	115.3775	4.485	2
930	486	921	0:SP2_SP3_SP3	C	C[3]	Se	4:2:3:	4:4:3:1:	3:3:	C[3]-4:Se-2:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3]2H)(SeC[6a])(CHS)	C[3](C[3]C[3]HH)2(CSeC)(H)	Se(C[6a]C[6a]2)(CC[3]C)	C(C[3]C[3]2H)(SeC[6a])(CHS)	C[3](C[3]C[3]HH)2(CSeC)(H)	Se(C[6a]C[6a]2)(CC[3]C)	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1	113.5500	0.000	1
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:2:3:3:	3:4:1:	C[3,5]-4:C-3:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C-3:C-4:H-1:	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	C(CC[3,5]H)(CCCH)(H)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	C(CC[3,5]H)(CCCH)(H)	122.0820	0.000	1	122.0820	0.000	1	122.0820	0.000	1	122.0820	0.000	1	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:1:1:	C[3,5]-4:C-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:H-1:H-1:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C(CC[3,5]H)(H)2	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	C(CC[3,5]H)(H)2	125.3370	0.000	1	125.3370	0.000	1	125.3370	0.000	1	125.3370	0.000	1	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:3:3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:C-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C(CC[3,5]H)(CCO)(COO)	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C(CC[3,5]H)(CCO)(COO)	128.5620	0.000	1	128.5620	0.000	1	128.5620	0.000	1	130.0870	4.651	2	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:3:3:	C[3,5]-4:C-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C[6a]-3:C-3:C-3:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	C(C[6a]C[6a]2)(CC[3,5]H)(COO)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[3,5]H)(COO)	131.6120	0.000	1	131.6120	0.000	1	131.6120	0.000	1	130.0870	4.651	2	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[3,5]-4:C-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:Si-4:H-1:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	C(CC[3,5]H)(SiC3)(H)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	C(CC[3,5]H)(SiC3)(H)	126.9730	0.000	1	126.9730	0.000	1	126.9730	0.000	1	126.5047	0.193	3	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:Si-4:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	C(CC[3,5]H)(SiC3)(H)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	C(CC[3,5]H)(SiC3)(H)	126.1030	0.000	1	126.1030	0.000	1	126.2705	0.056	2	126.5047	0.193	3	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,5]	C	4:3:1:	4:4:4:3:	3:4:1:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:Si-4:H-1:	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	C(CC[3,5]H)(SiC3)(H)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	C(CC[3,5]H)(SiC3)(H)	126.4380	0.000	1	126.4380	0.000	1	126.2705	0.056	2	126.5047	0.193	3	126.7296	8.545	7	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3,6]	C	4:3:1:	4:4:2:3:	3:3:1:	C[3,6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	B[5]-3:C-3:H-1:	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH)	C(B[5]O[5]2)(CC[3,6]H)(H)	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>}	C(B[5]O[5]2)(CC[3,6]H)(H)	126.3710	0.000	1	126.3710	0.000	1	126.3710	0.000	1	126.3710	0.000	1	126.3710	0.000	1	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	3:4:1:	4:4:3:1:	3:3:3:	C-3:C[3]-4:I-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:N[5a]-3:C-3:	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C[3](C[3]C[3]HH)2(CCI)(H)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[3]I)	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C[3](C[3]C[3]HH)2(CCI)(H)	C(C[6a]C[6a]2)(N[5a]N[5a]2)(CC[3]I)	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	125.4650	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	3:4:3:	4:4:3:1:	3:2:2:	C[6a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C-3:S-2:C-2:	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(CC[6a]C[3])(SC[6a])(CN)	C(C[6a]C[6a]2)(C[3]C[3]2H)(CCS)	C[3](C[3]C[3]HH)2(CC[6a]C)(H)	C(CC[6a]C[3])(SC[6a])(CN)	122.0280	0.000	1	122.0280	0.000	1	122.0280	0.000	1	122.0280	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	3:4:3:	4:4:3:1:	3:3:1:	C[5a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:I-1:	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C(C[6a]C[6a]2)(CC[5a]C[3])(I)	C(C[5a]C[5a]N[5a])(C[3]C[3]2H)(CC[6a]I)	C[3](C[3]C[3]HH)2(CC[5a]C)(H)	C(C[6a]C[6a]2)(CC[5a]C[3])(I)	123.4540	0.000	1	123.4540	0.000	1	123.4540	0.000	1	123.4540	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	3:4:3:	4:4:3:1:	3:4:1:	N[5a]-3:C[3]-4:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(CN[5a]C[3])(CCCH)(H)	C(N[5a]C[5a]2)(C[3]C[3]2H)(CCH)	C[3](C[3]C[3]CH)2(CN[5a]C)(H)	C(CN[5a]C[3])(CCCH)(H)	126.6250	0.000	1	126.6250	0.000	1	126.6250	0.000	1	126.6250	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:2:3:	4:4:3:1:	4:3:1:	C[3]-4:Se-2:C-3:	C[3]-4:C[3]-4:C-3:H-1:	S-4:C-3:H-1:	C(C[3]C[3]2H)(SeC[6a])(CHS)	C[3](C[3]C[3]HH)2(CSeC)(H)	C(SC[6a]OO)(CC[3]Se)(H)	C(C[3]C[3]2H)(SeC[6a])(CHS)	C[3](C[3]C[3]HH)2(CSeC)(H)	C(SC[6a]OO)(CC[3]Se)(H)	125.4730	0.000	1	125.4730	0.000	1	125.4730	0.000	1	125.4730	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	3:2:3:1:	3:2:1:	C[3]-4:C-3:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:N-2:H-1:	C(C[3]C[3]N[3]H)(CHN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H)	C(CC[3]O)(NN)(H)	C(C[3]C[3]N[3]H)(CHN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CCO)(H){2|C<3>}	C(CC[3]O)(NN)(H)	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	3:3:3:3:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-3:C[3]-3:C-3:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	C(C[6a]C[6a]2)(CC[3]H)(H)	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	3:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	C(CC[3]H)(CCHH)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	C(CC[3]H)(CCHH)(H)	129.4760	0.000	1	129.4760	0.000	1	129.4760	0.000	1	129.4760	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	3:4:4:3:	3:1:1:	C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:H-1:H-1:	C(C[3]C[6a]C[3]2)(CHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH)	C(CC[3]H)(H)2	C(C[3]C[6a]C[3]2)(CHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[3]H)(H)2	126.5470	0.000	1	126.5470	0.000	1	126.5470	0.000	1	126.5470	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:2:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	C(CC[3]H)(CCO)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[3]H)(CCO)(H)	124.8070	0.000	1	124.8070	0.000	1	124.8070	0.000	1	124.8070	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:2:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(CC[3]H)(CCHO)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	C(CC[3]H)(CCHO)(H)	122.7240	0.000	1	122.7240	0.000	1	122.7240	0.000	1	122.7240	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:2:3:1:	3:4:3:	C[3]-4:C-3:O-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:C-3:	C(C[3]C[3]O[3]H)(CCC)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(CC[3]O)(CCHH)(CCC)	C(C[3]C[3]O[3]H)(CCC)(O)	C[3](C[3]O[3]CC)(O[3]C[3])(CCO)(H)	C(CC[3]O)(CCHH)(CCC)	115.9120	0.382	3	115.9120	0.146	3	115.9120	0.146	3	115.9120	0.146	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:2:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(CC[6a]HO)(CC[3]H)(H)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	C(CC[6a]HO)(CC[3]H)(H)	124.8540	0.000	1	124.8540	0.000	1	124.8540	0.000	1	124.8540	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:2:4:3:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C[6a]-3:C-3:H-1:	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	C(C[6a]C[6a]2)(CC[3]H)(H)	125.0080	0.000	1	125.0080	0.000	1	125.0080	0.000	1	125.0080	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:2:3:	3:3:1:	C[3]-4:C-3:O-1:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C[6a]-3:C-3:O-1:	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO)	C(C[6a]C[6a]2)(CC[3]O)(O)	C(C[3]C[6a]C[3]O[3])(CC[6a]O)(O)	C[3](C[3]C[6a]O[3]C)(C[6a]C[6a]2)(O[3]C[3])(CCO){1|N<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[3]O)(O)	113.7930	0.000	1	113.7930	0.000	1	113.7930	0.000	1	113.7930	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(C[6a]C[6a]2)(CC[3]H)(H)	123.0380	0.000	1	123.0380	0.000	1	123.0380	0.000	1	122.4905	0.813	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	C(CC[3]H)(COO)(H)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	C(CC[3]H)(COO)(H)	122.9730	0.000	1	122.9730	0.000	1	122.9730	0.000	1	122.4905	0.813	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(H)	121.1460	0.000	1	121.1460	0.000	1	121.9755	1.376	2	122.4905	0.813	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	122.8050	0.000	1	122.8050	0.000	1	121.9755	1.376	2	122.4905	0.813	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:3:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C-3:Si-4:H-1:	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	C(CC[3]H)(SiC3)(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	C(CC[3]H)(SiC3)(H)	125.6410	0.000	1	125.6410	0.000	1	125.6410	0.000	1	125.6410	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:2:3:	3:3:1:	C[3]-4:C-3:O-1:	C-4:C[3]-4:O[3]-2:C-3:	C-3:C-3:H-1:	C(C[3]C[3]O[3]C)(CCH)(O)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(CC[5a]C[6a])(CC[3]O)(H)	C(C[3]C[3]O[3]C)(CCH)(O)	C[3](CC[5a]C[6a]H)(C[3]O[3]CH)(O[3]C[3])(CCO)	C(CC[5a]C[6a])(CC[3]O)(H)	122.9540	0.000	1	122.9540	0.000	1	122.9540	0.000	1	122.9540	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	C(CC[3]H)(H)2	123.4430	0.000	1	123.4430	0.000	1	123.4430	0.000	1	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	C(CC[3]H)(H)2	124.0620	0.574	3	124.0620	0.330	3	124.0620	0.330	3	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	C(CC[3]H)(H)2	122.5450	0.000	1	122.5450	0.000	1	123.7695	2.999	2	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	C(CC[3]H)(H)2	124.9940	0.000	1	124.9940	0.000	1	123.7695	2.999	2	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	C(CC[3]H)(H)2	123.3920	0.000	1	123.3920	0.000	1	123.3920	0.000	1	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:Cl-1:Cl-1:	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(Cl)2	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(Cl)2	123.7100	0.020	2	123.7100	0.000	2	123.7100	0.000	2	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:1:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:H-1:H-1:	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(CC[3]H)(H)2	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	C(CC[3]H)(H)2	123.1230	0.027	2	123.1230	0.001	2	123.1230	0.001	2	123.6569	0.487	11	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:2:1:	C[3]-4:C-3:O-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:O-2:O-1:	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H)	C(CC[3]O)(OC)(O)	C(C[3]C[3,5]C[3]H)(COO)(O)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]C[6a]H)(CCO)(H){1|N<3>,1|O<1>,4|C<3>}	C(CC[3]O)(OC)(O)	113.6655	1.098	2	113.6655	1.206	2	113.6655	1.206	2	114.4133	1.704	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:2:1:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:O-2:O-1:	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H)	C(CC[3]O)(OC)(O)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCO)(H){2|C<3>}	C(CC[3]O)(OC)(O)	114.2470	0.000	1	114.2470	0.000	1	115.1610	1.671	2	114.4133	1.704	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:2:1:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:O-2:O-1:	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H)	C(CC[3]O)(OC)(O)	C(C[3]C[3]2H)(COO)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCO)(H){2|C<3>}	C(CC[3]O)(OC)(O)	116.0750	0.000	1	116.0750	0.000	1	115.1610	1.671	2	114.4133	1.704	4	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(CC[3]H)(CC[5]O)(H)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[3]H)(CC[5]O)(H)	130.9860	0.000	1	130.9860	0.000	1	130.9860	0.000	1	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[3]H)(H)	122.1670	0.000	1	121.4555	1.012	2	121.4555	1.012	2	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[3]H)(H)	120.7440	0.000	1	121.4555	1.012	2	121.4555	1.012	2	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:N-3:H-1:	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	C(CC[3]H)(NCS)(H)	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[3]H)(NCS)(H)	132.8170	0.000	1	132.8170	0.000	1	132.8170	0.000	1	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:F-1:	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(F)	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(F)	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(H)	126.4230	0.000	1	126.4230	0.000	1	124.0130	5.221	3	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(COO)(H)	121.8780	0.000	1	121.8780	0.000	1	124.0130	5.221	3	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	C(CC[3]H)(COO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	C(CC[3]H)(COO)(H)	123.7380	0.000	1	123.7380	0.000	1	124.0130	5.221	3	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	123.2857	0.277	3	123.2857	0.077	3	124.1873	1.354	10	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(H)	123.6930	0.000	1	123.6930	0.000	1	124.1873	1.354	10	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a,6a]2)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	C(C[6a]C[6a,6a]2)(CC[3]H)(H)	126.4450	0.000	1	126.4450	0.000	1	124.1873	1.354	10	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(H)	124.1195	0.959	4	124.1195	0.920	4	124.1873	1.354	10	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(H)	125.4000	0.000	1	125.4000	0.000	1	124.1873	1.354	10	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	C[3]-4:P[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]P[3]H)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(CC[3]H)(CCH)(H)	C(C[3]C[3]P[3]H)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	C(CC[3]H)(CCH)(H)	127.3360	0.157	2	127.3360	0.025	2	127.3360	0.025	2	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C[6]-3:C-3:H-1:	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	C(C[6]C[6]2)(CC[3]H)(H)	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	C(C[6]C[6]2)(CC[3]H)(H)	132.6430	0.000	1	132.6430	0.000	1	132.6430	0.000	1	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:1:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N)(CC[3]O)(H)	C(C[3]C[3]2H)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[6a]N)(CC[3]O)(H)	114.1590	0.000	1	114.1590	0.000	1	114.1590	0.000	1	124.8172	16.316	22	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:2:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:N-3:C-2:	C(C[3]C[3]2H)(CCN)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[3]H)(NCS)(CC)	C(C[3]C[3]2H)(CCN)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[3]H)(NCS)(CC)	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	126.5350	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:B-3:C-3:	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CC[3]H)	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[6a]C[6a]2)(BC[6a]2)(CC[3]H)	127.3560	0.000	1	127.3560	0.000	1	127.3560	0.000	1	126.9585	0.316	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C[6a]-3:C-3:	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	C(C[6a]C[6a]2)2(CC[3]H)	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	C(C[6a]C[6a]2)2(CC[3]H)	126.5610	0.000	1	126.5610	0.000	1	126.5610	0.000	1	126.9585	0.316	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	B[5]-3:C-3:C-4:	C(C[3]C[3]2H)(CB[5]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	C(C[3]C[3]2H)(CB[5]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(B[5]O[5]2)(CC[3]H)(CCCH)	128.5043	0.231	3	128.5043	0.053	3	128.5043	0.053	3	127.4426	0.767	27	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:C-4:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CC[5]O)(CH3)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CC[5]O)(CH3)	126.6072	1.136	8	126.6072	1.290	8	126.6072	1.290	8	127.4426	0.767	27	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:3:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:C-4:	C(C[3]C[3]2H)(CC[6a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	C(C[3]C[3]2H)(CC[6a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(C[6a]C[6a]2)(CC[3]H)(CCCH)	127.6612	0.267	16	127.6612	0.071	16	127.6612	0.071	16	127.4426	0.767	27	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:Cl-1:	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CF3)(Cl)	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CF3)(Cl)	125.7563	0.797	9	125.7563	0.636	9	125.7563	0.636	9	126.3697	0.450	33	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(CC[3]H)(CHHO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	C(CC[3]H)(CHHO)(H)	126.6600	0.000	2	126.6600	0.000	2	126.6595	0.080	22	126.3697	0.450	33	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	C(CC[3]H)(CCCH)(H)	126.6527	0.304	19	126.6527	0.092	19	126.6595	0.080	22	126.3697	0.450	33	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C(CC[3]H)(CHHO)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	C(CC[3]H)(CHHO)(H)	126.7880	0.000	1	126.7880	0.000	1	126.6595	0.080	22	126.3697	0.450	33	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:Si-4:H-1:	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(SiC3)(H)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(CC[3]H)(SiC3)(H)	125.9415	1.430	2	125.9415	2.046	2	125.9415	2.046	2	126.3697	0.450	33	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:C-3:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CCHO)(CCH)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	C(CC[3]H)(CCHO)(CCH)	126.2180	0.000	1	126.2180	0.000	1	126.2180	0.000	1	127.4350	2.962	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:B-4:C-3:	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[6a]C[6a]2)(BC[6a]2H)(CC[3]H)	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(C[6a]C[6a]2)(BC[6a]2H)(CC[3]H)	128.6520	0.000	1	128.6520	0.000	1	128.6520	0.000	1	127.4350	2.962	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:4:	C[3]-4:C-3:Cl-1:	C[3]-4:C[3]-4:C-3:Cl-1:	C-3:C-4:C-4:	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl)	C(CC[3]Cl)(CClHH)(CH3)	C(C[3]C[3]2Cl)(CCC)(Cl)	C[3](C[3]C[6a]C[3]H)2(CClC)(Cl){4|C<3>}	C(CC[3]Cl)(CClHH)(CH3)	130.9910	0.000	1	130.9910	0.000	1	130.9910	0.000	1	127.6008	2.423	8	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	3:4:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CH3)2	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(CC[3]H)(CH3)2	127.1164	0.799	7	127.1164	0.638	7	127.1164	0.638	7	127.6008	2.423	8	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	C(CC[5]HO)(CC[3]H)(H)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	C(CC[5]HO)(CC[3]H)(H)	130.4500	0.000	1	130.4500	0.000	1	130.4500	0.000	1	127.6832	10.869	6	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CC[3]H)(H)	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	C(C[5]C[5,6]C[5]H)(CC[3]H)(H)	132.4610	0.000	1	132.4610	0.000	1	132.4610	0.000	1	127.6832	10.869	6	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	C(CC[4]CH)(CC[3]H)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	C(CC[4]CH)(CC[3]H)(H)	127.2115	0.333	2	127.2115	0.111	2	126.5590	1.333	3	127.6832	10.869	6	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:H-1:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[5a]CC)(CC[3]H)(H)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[5a]CC)(CC[3]H)(H)	125.2540	0.000	1	125.2540	0.000	1	126.5590	1.333	3	127.6832	10.869	6	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[3]C[3]2H)(CC[5]H)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	C(C[5]C[5]N[5]H)(CC[3]H)(H)	C(C[3]C[3]2H)(CC[5]H)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	C(C[5]C[5]N[5]H)(CC[3]H)(H)	123.5110	0.000	1	123.5110	0.000	1	123.5110	0.000	1	127.6832	10.869	6	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-4:C-3:C-3:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	C(CC[6a]HH)(CC[6a]O)(CC[3]H)	128.4730	0.000	1	128.4730	0.000	1	128.4730	0.000	1	128.4730	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:1:	4:3:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C-3:C-4:	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	C(C[6]C[6,6]C[6]H)(CC[3]H)(CCHH)	126.3520	0.000	1	126.3520	0.000	1	126.3520	0.000	1	126.3520	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:2:	3:3:1:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	C(C[6a]C[6a]2)(CC[3]H)(H)	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(H)	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	128.1670	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:3:	3:3:1:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:C-3:H-1:	C(C[3]C[3]2C)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	C(CC[6a]O)(CC[3]O)(H)	C(C[3]C[3]2C)(CCH)(O)	C[3](C[3]C[3]HH)2(CCO)(COO)	C(CC[6a]O)(CC[3]O)(H)	124.5650	0.000	1	124.5650	0.000	1	124.5650	0.000	1	124.5650	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:3:	3:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C[6a]-3:C-3:C-3:	C(C[3]C[3]2N)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(CCH)(NOO)	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	C(C[3]C[3]2N)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(CCH)(NOO)	C(C[6a]C[6a]2)(CC[5a]O)(CC[3]H)	127.7590	0.000	1	127.7590	0.000	1	127.7590	0.000	1	127.7590	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:3:3:	3:4:1:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:C-4:H-1:	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	C(CC[3]H)(CH3)(H)	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	C(CC[3]H)(CH3)(H)	126.0490	0.000	1	126.0490	0.000	1	126.0490	0.000	1	126.0490	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:1:1:	C[3]-4:C-3:H-1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	C(CC[3]H)(H)2	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[3]H)(H)2	127.7250	0.000	1	127.7250	0.000	1	127.7250	0.000	1	126.4187	1.965	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:1:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]H)(H)2	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]H)(H)2	126.5930	0.000	1	126.5930	0.000	1	125.7655	1.370	2	126.4187	1.965	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:1:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:H-1:H-1:	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	C(CC[3]H)(H)2	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	C(CC[3]H)(H)2	124.9380	0.000	1	124.9380	0.000	1	125.7655	1.370	2	126.4187	1.965	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:2:1:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:O-2:H-1:	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	C(CC[3]H)(OC)(H)	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	C(CC[3]H)(OC)(H)	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	122.1880	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:3:3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:C-3:	C[6a]-3:C-3:C-3:	C(C[3]C[3]2S)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]H)	C(C[3]C[3]2S)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]H)	127.0855	0.520	2	127.0855	0.270	2	127.0855	0.270	2	127.0855	0.270	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:3:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C[6a]-3:C-3:C-4:	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C(C[6a]C[6a]2)(CC[3]H)(CHHS)	130.2330	0.000	1	130.2330	0.000	1	130.2330	0.000	1	124.1515	73.969	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:3:4:	C[3]-4:C-3:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-3:C-4:	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO)	C(CC[6a]H)(CC[3]O)(CCHH)	C(C[3]C[3]2C)(CCC)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]Br2)(CCHH)(CCO){2|C<3>}	C(CC[6a]H)(CC[3]O)(CCHH)	118.0700	0.000	1	118.0700	0.000	1	118.0700	0.000	1	124.1515	73.969	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:4:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:C-4:C-4:	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	C(CC[3]H)(CH3)2	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	C(CC[3]H)(CH3)2	127.2890	0.000	1	127.2890	0.000	1	127.2890	0.000	1	126.6090	1.990	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:4:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:C-4:C-4:	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(CC[3]H)(CHHS)(CH3)	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(CC[3]H)(CHHS)(CH3)	127.5510	0.000	1	127.5510	0.000	1	126.2690	3.287	2	126.6090	1.990	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:1:	4:4:4:3:	3:4:4:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:C-4:C-4:	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	C(CC[3]H)(CHHS)(CH3)	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	C(CC[3]H)(CHHS)(CH3)	124.9870	0.000	1	124.9870	0.000	1	126.2690	3.287	2	126.6090	1.990	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:3:3:1:	3:3:1:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-3:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H)	C(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3]2H)(CC[6a]H)(OC)	C[3](C[3]C[3]C[6]H)(C[3]C[3]H)(CCO)(H){1|C<2>,1|C<3>}	C(C[6a]C[6a]2)(CC[3]O)(H)	124.7820	0.000	1	124.7820	0.000	1	124.7820	0.000	1	124.7820	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	3:3:1:	C[3]-4:C-3:O-2:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H)	C(C[6a]C[6a]2)(CC[3]O)(H)	C(C[3]C[3,5]2H)(CC[6a]H)(OC)	C[3](C[3,5]C[3,5]C[5]H)(C[3,5]C[3,5]C[5]O)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[3]O)(H)	127.7130	0.000	1	127.7130	0.000	1	127.7130	0.000	1	124.7705	17.317	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	3:3:1:	C[3]-4:C-3:S-2:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:H-1:	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	C[3](C[3]C[3]HH)2(CCS)(H)	C(C[6a]C[6a]2)(CC[3]S)(H)	C(C[3]C[3]2H)(CC[6a]H)(SC[5a])	C[3](C[3]C[3]HH)2(CCS)(H)	C(C[6a]C[6a]2)(CC[3]S)(H)	121.8280	0.000	1	121.8280	0.000	1	121.8280	0.000	1	124.7705	17.317	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	3:3:2:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:S-2:	C(C[3]C[3]2H)(CCS)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[3]O)(CNO)(SC)	C(C[3]C[3]2H)(CCS)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C(CC[3]O)(CNO)(SC)	127.3020	0.000	1	127.3020	0.000	1	127.3020	0.000	1	127.3020	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	3:4:1:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C(CC[3]O)(CCCH)(H)	C(C[3]C[3]2H)(CCH)(OC)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCO)(H)	C(CC[3]O)(CCCH)(H)	125.0680	0.000	1	125.0680	0.000	1	125.0680	0.000	1	125.0680	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	3:4:4:	C[3]-4:C-3:O-2:	C[3,5,6]-4:C[3,5,6]-4:C-3:H-1:	C-3:C-4:C-4:	C(C[3]C[3,5,6]2H)(CCC)(OC)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H)	C(CC[3]O)(CH3)2	C(C[3]C[3,5,6]2H)(CCC)(OC)	C[3](C[3,5,6]C[3,5,6]C[5,5,6]H)2(CCO)(H){1|N<3>,2|C<3>,2|H<1>}	C(CC[3]O)(CH3)2	125.8990	0.000	1	125.8990	0.000	1	125.8990	0.000	1	125.8990	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:1:	4:3:3:	C[3]-4:C-3:O-2:	C[3]-4:C[3]-4:C-3:H-1:	C[6]-4:C-3:C-3:	C(C[3]C[3]2H)(CC[6]C)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6]C[6]2Cr)(CC[3]O)(CSiC)	C(C[3]C[3]2H)(CC[6]C)(OC)	C[3](C[3]C[3]HH)2(CCO)(H)	C(C[6]C[6]2Cr)(CC[3]O)(CSiC)	125.1995	0.131	2	125.1995	0.017	2	125.1995	0.017	2	125.1995	0.017	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:3:	3:1:1:	C[3]-4:C-3:O-2:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:H-1:H-1:	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO)	C(CC[3]O)(H)2	C(C[3]C[3,5]C[3]C)(CHH)(OSi)	C[3](C[3,5]C[3]C[5]O[5])(C[3]C[3,5]HH)(CCO)(COO){1|C<3>,1|N<2>,2|H<1>}	C(CC[3]O)(H)2	124.1760	0.000	1	124.1760	0.000	1	124.1760	0.000	1	124.1760	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:2:	4:4:3:3:	3:4:1:	C[3]-4:C-3:O-2:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:C-4:H-1:	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO)	C(CC[3]O)(CH3)(H)	C(C[3]C[3,6]2C)(CCH)(OSi)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCO)(COO){1|C<4>,2|C<3>,2|H<1>}	C(CC[3]O)(CH3)(H)	124.2730	0.707	2	124.2730	0.500	2	124.2730	0.500	2	124.2730	0.500	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:3:	4:3:3:3:	3:2:2:	C[3]-4:C[6a]-3:C-3:	C[3]-4:N[3]-3:C-3:C-3:	C-3:C-2:C-2:	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(CC[6a]C[3])(CN)2	C(C[3]C[3]N[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3]N[3]HH)(N[3]C[3]C)(CC[6a]C)(COO)	C(CC[6a]C[3])(CN)2	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:3:	4:4:3:1:	3:2:1:	C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-2:H-1:	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C(CC[3]C)(CN)(H)	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C(CC[3]C)(CN)(H)	121.8320	0.000	1	121.8320	0.000	1	121.8320	0.000	1	119.3670	5.247	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:3:	4:4:3:1:	3:2:1:	C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C-3:O-2:O-1:	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C(CC[3]C)(OC)(O)	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C(CC[3]C)(OC)(O)	118.1345	1.175	2	118.1345	1.379	2	118.1345	1.379	2	119.3670	5.247	3	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:3:	4:4:3:1:	3:3:1:	C[3]-4:C-3:C-3:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:H-1:	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H)	C(CC[3]C)(COO)(H)	C(C[3]C[3]2H)(CCH)(COO)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCC)(H){2|C<3>}	C(CC[3]C)(COO)(H)	123.7160	0.000	1	123.7160	0.000	1	123.7160	0.000	1	123.7160	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:3:	4:4:3:3:	3:2:2:	C[3]-4:C[6a]-3:C-3:	C[3,5]-4:C[3]-4:C-3:C-3:	C-3:C-2:C-2:	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO)	C(CC[6a]C[3])(CN)2	C(C[3]C[3,5]C[3]C)(C[6a]C[6a]2)(CCC)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CC[6a]C)(COO){1|N<3>,1|O<1>,2|C<3>}	C(CC[6a]C[3])(CN)2	120.7120	1.222	2	120.7120	1.493	2	120.7120	1.493	2	120.7120	1.493	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:3:4:	4:2:3:1:	4:3:1:	C[3]-4:C-3:C-4:	C[3]-4:O[3]-2:C-3:H-1:	C[5]-4:C-3:H-1:	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[5]C[5]O[5]H)(CC[3]C)(H)	C(C[3]C[3]O[3]H)(CC[5]H)(CH3)	C[3](C[3]O[3]CH)(O[3]C[3])(CCC)(H)	C(C[5]C[5]O[5]H)(CC[3]C)(H)	118.4980	0.086	2	118.4980	0.007	2	118.4980	0.007	2	118.4980	0.007	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:4:3:	2:2:3:2:	3:4:1:	C[3]-4:C-4:C-3:	O[3]-2:O[3]-2:C-3:O-2:	C-3:C-4:H-1:	C(C[3]O[3]2O)(CH3)(CCH)	C[3](O[3]O[3])2(CCC)(OC)	C(CC[3]C)(CCHN)(H)	C(C[3]O[3]2O)(CH3)(CCH)	C[3](O[3]O[3])2(CCC)(OC)	C(CC[3]C)(CCHN)(H)	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:4:3:	4:2:3:1:	3:4:1:	C[3]-4:Si-4:C-3:	C[3]-4:O[3]-2:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(CC[3]Si)(CCHH)(H)	C(C[3]C[3]O[3]H)(SiC[6a]2C)(CCH)	C[3](C[3]O[3]CH)(O[3]C[3])(CSiC)(H)	C(CC[3]Si)(CCHH)(H)	118.5575	0.327	2	118.5575	0.107	2	118.5575	0.107	2	118.5575	0.107	2	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:4:3:	4:4:3:1:	3:4:1:	C[3]-4:C-4:C-3:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:C-4:H-1:	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H)	C(CC[3]C)(CCHO)(H)	C(C[3]C[3,5]2H)(CH3)(CCH)	C[3](C[3,5]C[3,5]C[5]H)2(CCC)(H){2|C<3>,2|C<4>}	C(CC[3]C)(CCHO)(H)	118.6870	0.000	1	118.6870	0.000	1	118.6870	0.000	1	118.6870	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	930	0:SP2_SP2_SP3	C	C[3]	C	4:4:3:	4:4:3:2:	3:3:3:	C[3]-4:P-4:C-3:	C[3]-4:C[3]-4:C-3:O-2:	C[6a]-3:C-3:C-3:	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]P)	C(C[3]C[3]2O)(PC[6a]2O)(CC[6a]C)	C[3](C[3]C[3]HH)2(CCP)(OH)	C(C[6a]C[6a]2)(CC[6a]O)(CC[3]P)	122.0270	0.000	1	122.0270	0.000	1	122.0270	0.000	1	122.0270	0.000	1	124.8978	13.823	181	124.9735	13.639	189
930	486	941	0:SP2_SP2_SP3	C	C[3,5]	N	4:2:1:	4:4:4:3:	3:3:	C[3,5]-4:N-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:N-3:	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	N(CC[3,5]H)(NC[6a]H)	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	N(CC[3,5]H)(NC[6a]H)	119.4950	0.000	1	119.4950	0.000	1	119.4950	0.000	1	119.4950	0.000	1	118.5233	13.340	7	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3,5]	N	4:3:2:	4:4:3:3:	3:2:	C[3,5]-4:C[6a]-3:N-2:	C[3,5]-4:C[3]-4:C[5]-3:C-3:	C-3:O-2:	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N)	N(CC[3,5]C[6a])(OH)	C(C[3,5]C[3,5]C[3]C[5])(C[6a]C[6a]2)(NO)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]O[5]O)(CC[6a]N){2|H<1>}	N(CC[3,5]C[6a])(OH)	123.2780	2.389	2	123.2780	5.705	2	123.2780	5.705	2	123.2780	5.705	2	118.5233	13.340	7	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3,5]	N	4:4:2:	4:4:3:3:	3:3:	C[3,5]-4:C-4:N-2:	C[3,5,5]-4:C[3,5]-4:C[5]-3:C-3:	C-3:N-3:	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN)	N(CC[3,5]C)(NHS)	C(C[3,5]C[3,5,5]C[3,5]C[5])(CH3)(NN)	C[3,5](C[3,5,5]C[3,5]C[5,5]C[6])(C[3,5]C[3,5,5]C[5]H)(C[5]O[5]O)(CCN){1|C<3>,2|C<4>,3|H<1>}	N(CC[3,5]C)(NHS)	115.9030	0.488	4	115.9030	0.238	4	115.9030	0.238	4	115.9030	0.238	4	118.5233	13.340	7	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	3:2:3:1:	3:2:	C[3]-4:N-2:O-1:	C[3]-3:N[3]-2:C-3:H-1:	C-3:N-2:	C(C[3]C[3]N[3]H)(NN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H)	N(CC[3]O)(NN)	C(C[3]C[3]N[3]H)(NN)(O)	C[3](C[3]C[6a]N[3])(N[3]C[3])(CNO)(H){2|C<3>}	N(CC[3]O)(NN)	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:2:3:1:	3:3:	C[3]-4:N-2:O-1:	C[3,5]-4:O[3]-2:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H)	N(C[6a]C[6a]2)(CC[3]O)	C(C[3]C[3,5]O[3]H)(NC[6a])(O)	C[3](C[3,5]C[5,6a]C[5]O[3])(O[3]C[3,5])(CNO)(H){1|N<3>,1|O<1>,2|C<3>}	N(C[6a]C[6a]2)(CC[3]O)	113.6580	0.000	1	113.6580	0.000	1	113.6580	0.000	1	113.6580	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:3:3:1:	3:3:	C[3]-4:N-2:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:N-3:	C(C[3]C[3]N[3]H)(NN)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	N(CC[3]H)(NCS)	C(C[3]C[3]N[3]H)(NN)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	N(CC[3]H)(NCS)	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	115.6030	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:4:3:1:	3:4:	C[3]-4:N-2:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-4:	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H)	N(CC[3]O)(CC3)	C(C[3]C[3]2H)(NC)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HO)(CNO)(H){2|C<3>}	N(CC[3]O)(CC3)	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:4:3:1:	4:3:	C[3]-4:N-2:H-1:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C-4:C-3:	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	N(CC[3x6]CH)(CC[3]H)	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	N(CC[3x6]CH)(CC[3]H)	129.3880	0.000	1	129.3880	0.000	1	129.3880	0.000	1	129.3880	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:4:3:3:	3:3:	C[3]-4:N-2:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:N-3:	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	N(CC[3]H)(NHS)	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	N(CC[3]H)(NHS)	119.3030	0.000	1	119.3030	0.000	1	119.3030	0.000	1	119.3030	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:1:	4:4:4:3:	4:3:	C[3]-4:N-2:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-4:C-3:	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)	C(C[3]C[3]2C)(NC)(O)	C[3](C[3]C[3]Cl2)(C[3]C[3]HH)(CH3)(CNO)	N(CC[6a]CH)(CC[3]O)	117.0800	0.000	1	117.0800	0.000	1	117.0800	0.000	1	117.0800	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:2:	4:3:2:3:	3:3:	C[3]-4:N-2:O-2:	C[3]-4:C[6a]-3:O[3]-2:C-3:	C-3:S-3:	C(C[3]C[6a]C[3]O[3])(NS)(OC)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO)	N(CC[3]O)(SCO)	C(C[3]C[6a]C[3]O[3])(NS)(OC)	C[3](C[3]C[6a]O[3]H)(C[6a]C[6a]2)(O[3]C[3])(CNO){2|H<1>,4|C<3>}	N(CC[3]O)(SCO)	131.2080	0.000	1	131.2080	0.000	1	131.2080	0.000	1	131.2080	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:2:	4:4:3:1:	3:3:	C[3]-4:N-2:N-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:C-3:	C(C[3]C[3]2H)(NC[6a])(NC)	C[3](C[3]C[3]HH)2(CNN)(H)	N(CC[6a]N)(CC[3]N)	C(C[3]C[3]2H)(NC[6a])(NC)	C[3](C[3]C[3]HH)2(CNN)(H)	N(CC[6a]N)(CC[3]N)	115.2645	0.614	2	115.2645	0.378	2	115.2645	0.378	2	117.4385	6.656	4	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:2:2:	4:4:3:1:	3:3:	C[3]-4:N-2:N-2:	C[3]-4:C[3]-4:C-3:H-1:	C[6a]-3:C-3:	C(C[3]C[3]2H)(NC[6a])(NC)	C[3](C[3]C[3]HH)2(CNN)(H)	N(C[6a]C[6a]2)(CC[3]N)	C(C[3]C[3]2H)(NC[6a])(NC)	C[3](C[3]C[3]HH)2(CNN)(H)	N(C[6a]C[6a]2)(CC[3]N)	119.6125	0.828	2	119.6125	0.686	2	119.6125	0.686	2	117.4385	6.656	4	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:4:2:	4:4:3:1:	3:2:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:H-1:	C-3:O-2:	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H)	N(CC[3]C)(OC)	C(C[3]C[3]2H)(CH3)(NO)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCN)(H){2|C<3>}	N(CC[3]C)(OC)	123.3540	0.000	1	123.3540	0.000	1	123.3540	0.000	1	123.3540	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:4:2:	4:4:3:1:	3:3:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:H-1:	N-3:C-3:	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	N(NC[6a]H)(CC[3]C)	C(C[3]C[3]2H)(CH3)(NN)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCN)(H)	N(NC[6a]H)(CC[3]C)	125.5180	0.000	1	125.5180	0.000	1	125.5180	0.000	1	125.5180	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	941	0:SP2_SP2_SP3	C	C[3]	N	4:4:2:	4:4:3:3:	3:2:	C[3]-4:C-4:N-2:	C[3]-4:C[3]-4:C-3:C-3:	C-3:O-2:	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	N(CC[3]C)(OH)	C(C[3]C[3]2C)(CH3)(NO)	C[3](C[3]C[3]HH)2(CCN)(CNO)	N(CC[3]C)(OH)	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	119.1917	33.813	15	118.9790	26.455	22
930	486	944	0:SP2_SP-NON_SP3	C	C[3]	I	3:4:1:	4:4:3:1:	3:	C-3:C[3]-4:I-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C[3](C[3]C[3]HH)2(CCI)(H)	I(CC[3]C)	C(CC[6a]N[5a])(C[3]C[3]2H)(I)	C[3](C[3]C[3]HH)2(CCI)(H)	I(CC[3]C)	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1	116.5060	0.000	1
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO)	H(CC[3,5]O)	C(C[3,5]C[3,5,6]C[3,6]C[5])(H)(O)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CHO){1|O<1>,1|S<4>,3|C<3>}	H(CC[3,5]O)	117.8730	0.000	1	117.8730	0.000	1	117.8730	0.000	1	117.7640	0.080	4	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO)	H(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]CH)(CHO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	H(CC[3,5]O)	117.5865	0.325	2	117.5865	0.105	2	117.7277	0.112	3	117.7640	0.080	4	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:1:1:	4:4:4:3:	3:	C[3,5]-4:H-1:O-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO)	H(CC[3,5]O)	C(C[3,5]C[3,5]C[3]C[5])(H)(O)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]C[5]HH)(CHO){2|H<1>,4|C<3>}	H(CC[3,5]O)	118.0100	0.000	1	118.0100	0.000	1	117.7277	0.112	3	117.7640	0.080	4	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:2:1:	4:4:4:3:	3:	C[3,5]-4:N-2:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN)	H(CC[3,5]N)	C(C[3,5]C[3,5]C[3]C[5])(NN)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]C[5]HO)(CHN){1|N<2>,1|O<2>,2|H<1>}	H(CC[3,5]N)	120.2180	0.000	1	120.2180	0.000	1	120.2180	0.000	1	120.2180	0.000	1	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:2:3:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:O[3]-2:C[5]-3:C-3:	C-3:	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5]C[5]O[3])(CCH)(H)	C[3,5](C[3,5]C[5]O[3]H)(O[3]C[3,5])(C[5]O[5]O)(CCH){1|C<4>,1|H<1>}	H(CC[3,5]C)	118.9750	0.000	1	118.9750	0.000	1	118.9750	0.000	1	118.9750	0.000	1	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CHH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]C[6a])(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|C<4>,3|H<1>}	H(CC[3,5]C)	117.2470	0.000	1	117.2470	0.000	1	116.8690	0.286	2	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5,6]-4:C[3,6]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5,6]C[3,6]C[5])(CSiH)(H)	C[3,5](C[3,5,6]C[3,6]C[5,6]H)(C[3,6]C[3,5,6]C[6]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<4>,3|H<1>}	H(CC[3,5]C)	116.4910	0.000	1	116.4910	0.000	1	116.8690	0.286	2	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CCC)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	H(CC[3,5]C)	115.7620	0.000	1	115.7620	0.000	1	116.5197	0.436	3	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]CH)(C[5]N[5]HH)(CCH){1|S<4>,2|H<1>}	H(CC[3,5]C)	116.9690	0.000	1	116.9690	0.000	1	116.5197	0.436	3	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CSiH)(H)	C[3,5](C[3,5]C[3]C[5]H)(C[3]C[3,5]HH)(C[5]N[5]HH)(CCH){1|C<3>,1|C<4>,1|S<4>}	H(CC[3,5]C)	116.8280	0.000	1	116.8280	0.000	1	116.5197	0.436	3	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,5]	H	4:3:1:	4:4:4:3:	3:	C[3,5]-4:C-3:H-1:	C[3]-4:C[3,5]-4:C[5]-4:C-3:	C-3:	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH)	H(CC[3,5]C)	C(C[3,5]C[3,5]C[3]C[5])(CC[6a]C)(H)	C[3,5](C[3]C[3,5]C[6a]H)(C[3,5]C[3]C[5]H)(C[5]N[5]HH)(CCH){1|S<4>,2|C<3>,2|H<1>}	H(CC[3,5]C)	114.1690	0.000	1	114.1690	0.000	1	114.1690	0.000	1	116.2443	1.294	6	117.3096	2.325	12	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:	4:4:4:3:	3:	C[3,6,6]-4:H-1:O-1:	C[3,5,6]-4:C[3,5,6]-4:C[4,6,6]-4:C-3:	C-3:	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO)	H(CC[3,6,6]O)	C(C[3,6,6]C[3,5,6]2C[4,6,6])(H)(O)	C[3,6,6](C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(C[4,6,6]C[4,6,6]C[4]H)(CHO){1|C<4>,4|C<3>,5|H<1>}	H(CC[3,6,6]O)	117.6570	0.000	1	117.6570	0.000	1	117.6570	0.000	1	117.8577	0.030	3	117.8577	0.030	3	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,6,6]	H	4:1:1:	4:4:4:3:	3:	C[3,6,6]-4:H-1:O-1:	C[4,5,3x6]-4:C[3,5,6]-4:C[3,5,6]-4:C-3:	C-3:	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO)	H(CC[3,6,6]O)	C(C[3,6,6]C[4,5,3x6]C[3,5,6]2)(H)(O)	C[3,6,6](C[4,5,3x6]C[4,5,3x6]C[4,5,6,6]C[5,6])(C[3,5,6]C[3,5,6]C[5,6]C[6a])(C[3,5,6]C[3,5,6]C[5,6]H)(CHO){1|O<1>,1|O<2>,2|C<3>,4|C<4>,5|H<1>}	H(CC[3,6,6]O)	117.9580	0.007	2	117.9580	0.000	2	117.9580	0.000	2	117.8577	0.030	3	117.8577	0.030	3	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,6]	H	4:1:1:	4:4:2:3:	3:	C[3,6]-4:H-1:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH)	H(CC[3,6]H)	C(C[3,6]C[3,6]C[6]O[3])(H)2	C[3,6](C[3,6]C[6]O[3]H)(C[6]C[6]HH)(O[3]C[3,6])(CHH){2|C<4>,3|H<1>}	H(CC[3,6]H)	113.2095	3.550	2	113.2095	12.605	2	113.2095	12.605	2	113.2095	12.605	2	114.4123	10.643	3	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3,6]	H	4:3:1:	4:4:2:3:	3:	C[3,6]-4:C-3:H-1:	C[3,6]-4:C[6]-4:O[3]-2:C-3:	C-3:	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH)	H(CC[3,6]C)	C(C[3,6]C[3,6]C[6]O[3])(CB[5]H)(H)	C[3,6](C[3,6]C[6]O[3]C)(C[6]C[6]CC)(O[3]C[3,6])(CCH){1|C<4>,4|H<1>}	H(CC[3,6]C)	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	114.4123	10.643	3	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	3:4:1:	4:4:3:1:	3:	C[5]-3:C[3]-4:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(CC[3]C[5])	C(C[5]C[5,6a]N[5])(C[3]C[3]2H)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(CC[3]C[5])	114.5155	0.493	2	114.5155	0.243	2	114.5155	0.243	2	114.5155	0.243	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	3:4:3:3:	3:	C[3]-4:H-1:H-1:	C[6a]-3:C[3]-4:N[3]-3:C-3:	C-3:	C(C[3]C[6a]C[3]N[3])(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH)	H(CC[3]H)	C(C[3]C[6a]C[3]N[3])(H)2	C[3](C[6a]C[6a]2)(C[3]N[3]CH)(N[3]C[3]C)(CHH){2|C<3>,2|H<1>}	H(CC[3]H)	100.7356	7.930	2	100.7356	62.885	2	100.7356	62.885	2	100.7356	62.885	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:2:4:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(CC[3]O)	C(C[3]C[3]O[3]C)(H)(O)	C[3](C[3]O[3]CH)(O[3]C[3])(CCHH)(CHO)	H(CC[3]O)	118.3675	0.250	2	118.3675	0.062	2	118.3675	0.062	2	118.3675	0.062	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H)	H(CC[3]O)	C(C[3]C[3,6]C[3]H)(H)(O)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CHO)(H){2|C<3>,2|C<4>,2|O<1>}	H(CC[3]O)	118.7550	0.000	1	118.7550	0.000	1	118.7550	0.000	1	118.2240	0.245	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:Br-1:	C-3:	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br)	H(CC[3]O)	C(C[3]C[3]2Br)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CHO)(Br){2|C<3>}	H(CC[3]O)	117.6120	0.000	1	117.6120	0.000	1	117.6120	0.000	1	118.2240	0.245	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	H(CC[3]O)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[3]CH)2(CHO)(H)	H(CC[3]O)	118.0550	0.301	2	118.0550	0.091	2	118.2510	0.161	3	118.2240	0.245	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:3:1:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H)	H(CC[3]O)	C(C[3]C[3]2H)(H)(O)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]N[5]H)(CHO)(H){1|C<4>,3|C<3>}	H(CC[3]O)	118.6430	0.000	1	118.6430	0.000	1	118.2510	0.161	3	118.2240	0.245	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:3:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	H(CC[3]O)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[3]HH)2(CC[6a]C)(CHO)	H(CC[3]O)	116.6800	0.000	1	116.6800	0.000	1	116.6800	0.000	1	116.6800	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:1:1:	4:4:4:3:	3:	C[3]-4:H-1:O-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO)	H(CC[3]O)	C(C[3]C[3]2C)(H)(O)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HH)(CHO){2|C<3>}	H(CC[3]O)	118.1820	0.000	1	118.1820	0.000	1	118.1820	0.000	1	118.1820	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:2:1:	3:2:3:1:	3:	C[3]-4:O-2:H-1:	O[3]-3:H[3]-2:C-3:H-1:	C-3:	C(C[3]H[3]O[3]H)(OC[6])(H)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	H(CC[3]O)	C(C[3]H[3]O[3]H)(OC[6])(H)	C[3](O[3]H[3]C)(H[3]O[3])(CHO)(H)	H(CC[3]O)	122.6880	0.000	1	122.6880	0.000	1	122.6880	0.000	1	122.6880	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:2:1:	4:3:3:1:	3:	C[3]-4:N-2:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(NN)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H)	H(CC[3]N)	C(C[3]C[3]N[3]H)(NN)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CHN)(H){2|C<3>}	H(CC[3]N)	122.2170	0.000	1	122.2170	0.000	1	122.2170	0.000	1	117.1685	50.975	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:2:1:	4:3:3:1:	3:	C[3]-4:O-2:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(OH)(H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H)	H(CC[3]O)	C(C[3]C[3]N[3]H)(OH)(H)	C[3](C[3]C[6a]N[3]C)(N[3]C[3]C)(CHO)(H){2|C<3>}	H(CC[3]O)	112.1200	0.000	1	112.1200	0.000	1	112.1200	0.000	1	117.1685	50.975	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:2:1:	4:4:3:1:	3:	C[3]-4:N-2:H-1:	C[3,4]-4:C[3,4]-4:C-3:H-1:	C-3:	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H)	H(CC[3]N)	C(C[3]C[3,4]2H)(NC)(H)	C[3](C[3,4]C[3,4]C[4]C)(C[3,4]C[3,4]C[4]H)(CHN)(H){1|C<4>,3|H<1>}	H(CC[3]N)	115.2680	0.000	1	115.2680	0.000	1	115.2680	0.000	1	115.2680	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:2:1:	4:4:3:3:	3:	C[3]-4:N-2:H-1:	C[3]-4:C[3]-4:C-3:C-3:	C-3:	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO)	H(CC[3]N)	C(C[3]C[3]2C)(NN)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CHN)(COO){2|C<3>}	H(CC[3]N)	116.5300	0.000	1	116.5300	0.000	1	116.5300	0.000	1	116.5300	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	3:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-3:C[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CPtH)(H)	C[3](C[3]C[6a]C[3])2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CPtH)(H)	C[3](C[3]C[6a]C[3])2(CCH)(H){4|C<3>}	H(CC[3]C)	116.5223	0.411	3	116.5223	0.169	3	116.5223	0.169	3	116.5223	0.169	3	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	3:3:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-3:C[3]-3:C-3:C-3:	C-3:	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	H(CC[3]C)	C(C[3]C[3]2C)(CC[6a]H)(H)	C[3](C[3]C[3]Si)(C[3]C[3]H)(CCH)(COO)	H(CC[3]C)	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	117.4160	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	3:4:3:1:	3:	C[3]-4:C-3:H-1:	N[3]-3:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](N[3]N[6a]C[3])(C[3]N[3]CH)(CCH)(H){2|C<3>}	H(CC[3]C)	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	3:4:4:3:	3:	C[3]-4:C-3:H-1:	C[6a]-3:C[3]-4:C[3]-4:C-3:	C-3:	C(C[3]C[6a]C[3]2)(CHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH)	H(CC[3]C)	C(C[3]C[6a]C[3]2)(CHH)(H)	C[3](C[6a]C[6a]2)(C[3]C[3]HH)2(CCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[3]C)	116.6830	0.000	1	116.6830	0.000	1	116.6830	0.000	1	116.6830	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:2:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H)	H(CC[3]C)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CCH)(H){1|C<4>,1|H<1>,1|O<2>}	H(CC[3]C)	117.6330	0.000	1	117.6330	0.000	1	117.9233	0.384	3	117.9233	0.384	3	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:2:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(CC[3]C)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CCH)(H)	H(CC[3]C)	118.6350	0.000	1	118.6350	0.000	1	117.9233	0.384	3	117.9233	0.384	3	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:2:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-3:H-1:	C-3:	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(CC[3]C)	C(C[3]C[3]O[3]H)(CCH)(H)	C[3](C[3]O[3]SiH)(O[3]C[3])(CCH)(H)	H(CC[3]C)	117.5020	0.000	1	117.5020	0.000	1	117.9233	0.384	3	117.9233	0.384	3	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:2:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:O[3]-2:C-4:C-3:	C-3:	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	H(CC[3]C)	C(C[3]C[3]O[3]C)(CC[6a]H)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CF3)(CCH)	H(CC[3]C)	117.5510	0.000	1	117.5510	0.000	1	117.5510	0.000	1	117.5510	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:N[3,5]-3:C-3:H-1:	C-3:	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]N[3,5]H)(CC[6a]H)(H)	C[3](C[3,5]N[3,5]C[6a]C[5])(N[3,5]C[3,5]S[5])(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	H(CC[3]C)	118.4660	0.000	1	118.4660	0.000	1	118.4660	0.000	1	117.2430	12.983	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]C)(CCH)(H){2|C<3>}	H(CC[3]C)	110.8330	0.000	1	110.8330	0.000	1	110.8330	0.000	1	117.2430	12.983	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]N[3]H)(CCH)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]C)(CCH)(H){2|C<3>}	H(CC[3]C)	118.8920	0.000	1	118.8920	0.000	1	118.9720	0.191	3	117.2430	12.983	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]C[6a]N[3]H)(N[3]C[3]S)(CCH)(H){2|C<3>}	H(CC[3]C)	119.4430	0.000	1	119.4430	0.000	1	118.9720	0.191	3	117.2430	12.983	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:3:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:N[3]-3:C-3:H-1:	C-3:	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]N[3]H)(CC[6a]H)(H)	C[3](C[3]N[3]CH)(N[3]C[3]S)(CCH)(H)	H(CC[3]C)	118.5810	0.000	1	118.5810	0.000	1	118.9720	0.191	3	117.2430	12.983	5	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(CC[3]C)	116.8570	0.000	1	116.2475	0.743	2	117.8468	2.542	5	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]2H)(CCH)(H)	C[3](C[3,5]C[3,5]C[6a]C[5])(C[3,5]C[3,5]C[5]H)(CCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	H(CC[3]C)	115.6380	0.000	1	116.2475	0.743	2	117.8468	2.542	5	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|N<3>,4|H<1>}	H(CC[3]C)	118.8950	0.000	1	119.2435	0.243	2	117.8468	2.542	5	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]2H)(CC[6a]H)(H)	C[3](C[3,5]C[3,5]C[5]C)(C[3,5]C[3,5]C[5]H)(CCH)(H){1|O<1>,1|O<2>,2|H<1>}	H(CC[3]C)	119.5920	0.000	1	119.2435	0.243	2	117.8468	2.542	5	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]2H)(CHH)(H)	C[3](C[3,5]C[3,5]C[5,5]C[6a])2(CCH)(H){1|C<4>,1|H<1>,1|N<3>,6|C<3>}	H(CC[3]C)	118.2520	0.000	1	118.2520	0.000	1	117.8468	2.542	5	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,5]C[3]H)(CHH)(H)	C[3](C[3,5]C[5,6a]C[3]C[5])(C[3]C[3,5]HH)(CCH)(H){1|N<3>,1|O<1>,2|C<3>}	H(CC[3]C)	117.9653	0.313	3	117.9653	0.098	3	117.9653	0.098	3	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,6]2H)(CC[5]H)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){2|C<4>,4|H<1>}	H(CC[3]C)	113.7740	0.000	1	113.7740	0.000	1	115.9145	6.885	4	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]C)(C[3,6]C[3,6]C[6]H)(CCH)(H){1|O<1>,2|C<4>,2|H<1>}	H(CC[3]C)	118.7400	0.000	1	118.7400	0.000	1	115.9145	6.885	4	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3,6]2H)(CHH)(H)	C[3](C[3,6]C[3,6]C[6]H)2(CCH)(H){1|C<3>,1|N<3>,3|H<1>}	H(CC[3]C)	117.5540	0.000	1	117.5540	0.000	1	115.9145	6.885	4	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,6]2H)(CHN)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]C)(CCH)(H){1|C<4>,2|C<3>,2|H<1>}	H(CC[3]C)	113.5900	0.000	1	113.5900	0.000	1	115.9145	6.885	4	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3,6]-4:C-3:H-1:	C-3:	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H)	H(CC[3]C)	C(C[3]C[3,6]C[3]H)(CHH)(H)	C[3](C[3]C[3,6]C[6a]H)(C[3,6]C[3]C[6]2)(CCH)(H){2|C<3>,2|O<1>,2|O<2>}	H(CC[3]C)	118.3150	0.000	1	118.3150	0.000	1	118.3150	0.000	1	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CB[5]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CB[5]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	115.7420	0.178	3	115.7420	0.032	3	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	116.5697	0.492	15	116.5697	0.242	15	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	114.3110	0.000	1	114.3110	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(CC[3]C)	116.9000	0.000	1	116.9000	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCF)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	98.4516	0.000	1	98.4516	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	116.8440	0.000	1	116.8440	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	116.6930	0.000	2	116.6930	0.000	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	116.6675	0.167	19	116.6675	0.028	19	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]C[4]H)(C[3]C[3]CH)(CCH)(H){1|H<1>,2|C<4>}	H(CC[3]C)	116.4035	0.161	2	116.4035	0.026	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)(C[3]C[3]HS)(CCH)(H)	H(CC[3]C)	116.6440	0.000	1	116.6440	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	117.3790	0.000	1	117.3790	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[3]SiC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	119.0070	0.000	1	119.0070	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CC)(CCH)(H){2|C<3>}	H(CC[3]C)	118.1330	0.000	1	118.1330	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCN)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCN)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	116.7610	0.000	1	116.7610	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[5]H)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[5]H)(H)	C[3](C[3]C[6a]C[3]H)2(CCH)(H){4|C<3>}	H(CC[3]C)	118.2450	0.000	1	118.2450	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6]C)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	116.7930	0.000	1	116.7930	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]2)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CC)(CCH)(H){4|C<3>}	H(CC[3]C)	116.7300	0.000	1	116.7300	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]B)(H)	C[3](C[3]C[3]HH)2(CCH)(H)	H(CC[3]C)	116.0160	0.478	2	116.0160	0.228	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]C)(H)	C[3](C[3]C[3]CH)2(CCH)(H)	H(CC[3]C)	116.1761	0.147	16	116.1761	0.022	16	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[3]CH)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	118.3703	0.149	3	118.3703	0.022	3	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]N[6]H)(CCH)(H){2|C<4>,4|C<3>}	H(CC[3]C)	118.1880	0.000	1	118.1880	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CCH)(H){1|C<3>,1|N<2>}	H(CC[3]C)	116.7760	0.000	1	116.7760	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(CC[3]C)	117.9730	0.455	4	117.9730	0.207	4	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CC[6a]H)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]HH)(CCH)(H){2|C<3>}	H(CC[3]C)	117.3000	0.000	1	117.3000	0.000	1	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CCl2)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	118.1490	0.071	2	118.1490	0.005	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CClC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	117.1140	0.414	9	117.1140	0.171	9	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCH)(H)	H(CC[3]C)	118.4505	0.023	2	118.4505	0.001	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]2H)(CSiH)(H)	C[3](C[3]C[6a]C[3]H)(C[3]C[3]CH)(CCH)(H){2|C<3>}	H(CC[3]C)	116.0580	1.366	2	116.0580	1.866	2	116.6073	4.161	96	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	C[3]-4:P[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]P[3]H)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	H(CC[3]C)	C(C[3]C[3]P[3]H)(CCH)(H)	C[3](C[3]P[3]CH)(P[3]C[3]CW)(CCH)(H)	H(CC[3]C)	116.3075	0.111	2	116.3075	0.012	2	116.3075	0.012	2	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H)	H(CC[3]C)	C(C[3]Si[3,5]C[3]H)(CC[6]H)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CCH)(H){4|Si<4>,2|C<4>}	H(CC[3]C)	113.7080	0.000	1	113.7080	0.000	1	113.7080	0.000	1	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C[5]-3:H-1:	C[3]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(C[5]C[5]2)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(CC[3]C[5])	C(C[3]C[3]2H)(C[5]C[5]2)(H)	C[3](C[3]C[3]HH)2(CC[5]H)(H)	H(CC[3]C[5])	117.5890	0.000	1	117.5890	0.000	1	117.5890	0.000	1	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:1:	3:	C[3]-4:C[6]-3:H-1:	Si[3,5]-4:C[3]-4:C-3:H-1:	C-3:	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H)	H(CC[3]C[6])	C(C[3]Si[3,5]C[3]H)(C[6]C[6]2)(H)	C[3](Si[3,5]C[3]C[5]2)(C[3]Si[3,5]CH)(CC[6]H)(H){4|Si<4>,2|C<4>}	H(CC[3]C[6])	112.2560	0.000	1	112.2560	0.000	1	112.2560	0.000	1	116.6279	4.184	114	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:2:	3:	C[3]-4:C-3:H-1:	C[3,5]-4:C[3,5]-4:C-3:C-2:	C-3:	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN)	H(CC[3]C)	C(C[3]C[3,5]2C)(CC[6a]H)(H)	C[3](C[3,5]C[5,6a]C[3,5]H)(C[3,5]C[3,5]C[5]C)(CCH)(CN){1|H<1>,3|C<3>}	H(CC[3]C)	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3,6]-4:C[3,6]-4:C-3:C-3:	C-3:	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO)	H(CC[3]C)	C(C[3]C[3,6]2C)(CCH)(H)	C[3](C[3,6]C[6,6a]C[3,6]H)(C[3,6]C[3,6]C[6]H)(CCH)(COO){1|C<4>,2|C<3>,2|H<1>}	H(CC[3]C)	116.8910	0.000	1	116.8910	0.000	1	116.8910	0.000	1	116.4895	0.322	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:3:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-3:N-3:	C-3:	C(C[3]C[3]2N)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(CCH)(NOO)	H(CC[3]C)	C(C[3]C[3]2N)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(CCH)(NOO)	H(CC[3]C)	116.0880	0.000	1	116.0880	0.000	1	116.0880	0.000	1	116.4895	0.322	2	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3,5,6]-4:C[3,5]-4:C-4:C-3:	C-3:	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH)	H(CC[3]C)	C(C[3]C[3,5,6]C[3,5]C)(CHH)(H)	C[3](C[3,5,6]C[3,5]C[5,6]C[6])(C[3,5]C[3,5,6]C[5]H)(CH3)(CCH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	H(CC[3]C)	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH)	H(CC[3]C)	C(C[3]C[3]2C)(CCC)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]CH)(CC[6a]HH)(CCH){4|C<3>}	H(CC[3]C)	116.3440	0.000	1	116.3440	0.000	1	117.3862	1.308	4	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]C)	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]C)	116.7050	0.000	1	116.7050	0.000	1	117.3862	1.308	4	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH)	H(CC[3]C)	C(C[3]C[3]2C)(CHH)(H)	C[3](C[3]C[6a]2C[3])(C[3]C[3]HH)(CCHH)(CCH){4|C<3>}	H(CC[3]C)	117.5820	0.000	1	117.5820	0.000	1	117.3862	1.308	4	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:C-4:C-3:	C-3:	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH)	H(CC[3]C)	C(C[3]C[3]2C)(CHO)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(CC[6a]HO)(CCH){2|C<3>}	H(CC[3]C)	118.9140	0.000	1	118.9140	0.000	1	117.3862	1.308	4	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(CC[3]C)	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[3]CC)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(CC[3]C)	116.1900	0.000	1	116.1900	0.000	1	116.1977	1.723	3	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(CC[3]C)	C(C[3]C[3]2P)(CCC)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	H(CC[3]C)	117.5140	0.000	1	117.5140	0.000	1	116.1977	1.723	3	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:P-4:C-3:	C-3:	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH)	H(CC[3]C)	C(C[3]C[3]2P)(CC[6a]C)(H)	C[3](C[3]C[6a]C[3]C)(C[3]C[3]HH)(PC[6a]2O)(CCH){2|C<3>}	H(CC[3]C)	114.8890	0.000	1	114.8890	0.000	1	116.1977	1.723	3	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:3:1:	4:4:4:3:	3:	C[3]-4:C-3:H-1:	C[3]-4:C[3]-4:S-4:C-3:	C-3:	C(C[3]C[3]2S)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	H(CC[3]C)	C(C[3]C[3]2S)(CC[6a]C)(H)	C[3](C[3]C[3]HH)2(SC[6a]OO)(CCH)	H(CC[3]C)	116.4290	0.288	2	116.4290	0.083	2	116.4290	0.083	2	116.7179	1.167	10	116.5081	8.217	161	116.5494	7.796	179
930	486	951	0:SP2_SP-NON_SP3	C	C[3]	H	4:4:1:	2:2:4:3:	3:	C[3]-4:C-4:H-1:	H[3]-2:O[3]-2:N-4:C-3:	C-3:	C(C[3]H[3]O[3]N)(CH3)(H)	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	H(CC[3]C)	C(C[3]H[3]O[3]N)(CH3)(H)	C[3](H[3]O[3])(O[3]H[3])(NC[3]3)(CCH)	H(CC[3]C)	107.6980	0.000	1	107.6980	0.000	1	107.6980	0.000	1	107.6980	0.000	1	116.5081	8.217	161	116.5494	7.796	179