930	466	658	0:SP2_SP3_SP3	C	C[3x6]	Si[6]	4:4:1:	4:4:4:3:	4:4:3:4:	C[3x6]-4:Si[6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	Si[6]-4:Si[6]-4:C-3:Si-4:	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O)	Si[6](Si[6]Si[6]CC)2(CC[3x6]O)(SiC3)	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O){3|C<4>,3|H<1>}	Si[6](Si[6]Si[6]CC)2(CC[3x6]O)(SiC3){1|Si<4>,4|C<4>}	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1	126.8990	0.000	1
930	466	727	0:SP2_SP2_SP3	C	C[3x6]	C[5a]	4:3:2:	4:4:4:3:	3:3:3:	C[3x6]-4:C[5a]-3:O-2:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[5a]-3:C[5a]-3:C-3:	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	C[3x6](C[6,6]C[3x6]HH)3(CC[5a]O)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O)	C(C[3x6]C[6,6]3)(C[5a]C[5a]2)(ORu)	C[3x6](C[6,6]C[3x6]HH)3(CC[5a]O){3|C<4>,3|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[3x6]O){1|C<3>}	125.9030	0.000	1	125.9030	0.000	1	125.9030	0.000	1	125.9030	0.000	1	125.9030	0.000	1	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,6]-3:O[5a]-2:C-3:	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O)	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CC[6]O){2|C<4>,3|H<1>}	119.7080	0.000	1	119.7080	0.000	1	119.7080	0.000	1	118.4054	0.835	8	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	117.0350	0.000	1	117.0350	0.000	1	118.2193	0.651	7	118.4054	0.835	8	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:1:	4:4:3:1:	3:2:3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	118.4167	0.674	6	118.4167	0.454	6	118.2193	0.651	7	118.4054	0.835	8	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:1:	4:4:3:1:	3:3:3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O)	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6]O){1|Br<1>,1|H<1>}	119.5320	0.000	1	119.5320	0.000	1	119.5320	0.000	1	120.0753	0.248	3	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:1:	4:4:3:1:	3:3:3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[6]O){1|C<4>,3|C<3>}	120.3470	0.229	2	120.3470	0.052	2	120.3470	0.052	2	120.0753	0.248	3	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:2:	4:4:3:1:	3:3:3:	C[5a]-3:C[6]-4:O-2:	C[6]-4:C[6]-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-3:	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O)	C(C[5a]C[5a]2)(C[6]C[6]2H)(ORu)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6]O){1|C<3>}	120.8240	0.386	5	120.8240	0.149	5	120.8240	0.149	5	120.8240	0.149	5	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	3:4:3:	4:4:3:1:	3:3:3:	C[5a]-3:C[6]-4:C-3:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6,6]C[6]H)(CHH)	C[6](C[5,6,6]C[5,6]C[6,6]C[5])(C[6]C[6]CH)(CC[5a]C)(H){1|O<2>,5|C<4>,5|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]C){1|S<4>,3|C<3>}	113.9720	0.000	1	113.9720	0.000	1	113.9720	0.000	1	113.9720	0.000	1	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	4:3:1:	4:4:3:1:	3:2:3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	117.6270	0.000	1	117.6270	0.000	1	117.6730	0.306	3	117.6730	0.306	3	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	4:3:1:	4:4:3:1:	3:2:3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	118.2480	0.000	1	118.2480	0.000	1	117.6730	0.306	3	117.6730	0.306	3	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	4:3:1:	4:4:3:1:	3:2:3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5a]-3:S[5a]-2:C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O)	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]O){2|H<1>}	117.1440	0.000	1	117.1440	0.000	1	117.6730	0.306	3	117.6730	0.306	3	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	4:3:1:	4:4:3:4:	3:3:3:	C[6]-4:C[5a]-3:O-1:	C[3,6]-4:C[6]-4:C-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	121.5870	0.000	1	121.5870	0.000	1	122.2125	0.783	2	122.2125	0.783	2	119.2275	3.873	22	119.5177	5.634	23
930	466	727	0:SP2_SP2_SP3	C	C[6]	C[5a]	4:3:1:	4:4:3:4:	3:3:3:	C[6]-4:C[5a]-3:O-1:	C[3,6]-4:C[6]-4:C-3:C-4:	C[5a]-3:C[5a]-3:C-3:	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O)	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]O){1|H<1>}	122.8380	0.000	1	122.8380	0.000	1	122.2125	0.783	2	122.2125	0.783	2	119.2275	3.873	22	119.5177	5.634	23
930	466	762	0:SP2_SP2_SP3	C	C[6,6]	C[6]	4:3:1:	4:4:3:1:	3:3:3:	C[6,6]-4:C[6]-3:H-1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H)	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CC[6,6]H)	C(C[6,6]C[3x6]2H)(C[6]C[6]2)(H)	C[6,6](C[3x6]C[6,6]O[6,6]C)(C[3x6]C[6,6]O[6,6]H)(CC[6]H)(H){1|O<2>,2|C<4>,3|H<1>}	C[6](C[6]C[5,6]C)(C[6]C[6]O)(CC[6,6]H){2|C<4>,3|H<1>}	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	130.9270	0.000	1	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6,6]	3:4:1:	4:4:3:1:	3:3:3:	C[6,6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6]-3:N[3x6]-3:C-3:	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6,6]H)(H)	C[6,6](C[6,6]C[3x6]O)(N[3x6]C[6,6]2)(CC[6]H)	C(C[6,6]C[6,6]N[3x6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6,6]H)(H){1|C<4>,4|H<1>}	C[6,6](C[6,6]C[3x6]O)(N[3x6]C[6,6]2)(CC[6]H){2|C<4>,5|H<1>}	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	125.5770	0.000	1	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	3:4:1:	4:2:3:2:	3:4:3:	C[6]-3:C[6]-4:H-1:	C[6]-4:O[6]-2:C-3:O-2:	C[6,6]-3:C[6]-4:C-3:	C(C[6]C[6,6]C[6])(C[6]C[6]O[6]O)(H)	C[6](C[6]C[5,6]HO)(O[6]C[5,6])(CC[6]H)(OH)	C[6](C[6,6]C[6,6]C[6])(C[6]C[5]C[6]H)(CC[6]H)	C(C[6]C[6,6]C[6])(C[6]C[6]O[6]O)(H)	C[6](C[6]C[5,6]HO)(O[6]C[5,6])(CC[6]H)(OH){1|H<1>,4|C<4>}	C[6](C[6,6]C[6,6]C[6])(C[6]C[5]C[6]H)(CC[6]H){1|C<3>,3|H<1>,6|C<4>}	126.2745	0.054	2	126.2745	0.003	2	126.2745	0.003	2	126.2745	0.003	2	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	3:4:1:	4:4:3:1:	3:4:3:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6,6a]-3:C[6]-4:C-3:	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(CC[6]H)	C(C[6]C[6,6a]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(CC[6]H){1|C<4>,1|H<1>,4|C<3>}	127.8880	0.000	1	127.8880	0.000	1	127.8880	0.000	1	127.8880	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	3:4:1:	4:4:3:1:	4:4:3:	C[6]-3:C[6]-4:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)	C(C[6]C[5,6]C[6])(C[6]C[6]2H)(H)	C[6](C[6]C[6]HH)2(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	127.7070	0.000	1	127.7070	0.000	1	127.7070	0.000	1	127.7070	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:1:	4:4:3:1:	3:3:3:	C[6]-4:C[6]-3:H-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H)	C[6](C[6]C[6]O)(C[6]O[6]O)(CC[6]H)	C(C[6]C[5,6]C[6]H)(C[6]C[6]2)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[6]H)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C[6](C[6]C[6]O)(C[6]O[6]O)(CC[6]H){1|H<1>,2|C<4>}	130.8520	0.000	1	130.8520	0.000	1	130.8520	0.000	1	130.8520	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)	C(C[6]C[6]2H)(C[6]C[6]2)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H)(H){1|C<4>,4|H<1>}	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6]H){1|C<4>,4|H<1>}	129.7000	0.000	1	129.7000	0.000	1	129.7000	0.000	1	129.7000	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:2:	4:4:3:1:	3:3:3:	C[6]-4:C[6]-3:O-2:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-3:C[6]-3:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H)	C[6](C[6]C[6]O)2(CC[6]O)	C(C[6]C[6]2H)(C[6]C[6]2)(OH)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[6]O)(H){3|C<3>,3|H<1>}	C[6](C[6]C[6]O)2(CC[6]O){1|C<3>,1|O<1>,1|O<2>}	126.7735	0.062	2	126.7735	0.004	2	126.7735	0.004	2	126.7735	0.004	2	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:4:	3:3:3:1:	4:4:3:	C[6]-4:C[6]-3:P-4:	C[6,6a]-3:C[6]-3:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P)	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(PO3)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CC[6]P)(H){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	121.9500	0.000	1	121.9500	0.000	1	121.9500	0.000	1	121.9500	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:4:	4:4:3:1:	4:3:3:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[5,5,6,6]CC)(C[6]C[5,6,6]HH)(CC[6]C)(H){2|C<4>,3|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C){1|O<1>,1|O<2>,2|C<4>}	119.4920	0.000	1	119.4920	0.000	1	118.8657	0.314	3	118.8657	0.314	3	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:3:4:	4:4:3:1:	4:3:3:	C[6]-4:C[6]-3:C-4:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-3:C-3:	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C)	C(C[6]C[6]2H)(C[6]C[6]2)(CH3)	C[6](C[6]C[6,6]CC)(C[6]C[6,6]HH)(CC[6]C)(H){1|C<4>,4|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]C)(CC[6]C){1|O<1>,1|O<2>,2|C<4>}	118.5525	0.199	2	118.5525	0.039	2	118.8657	0.314	3	118.8657	0.314	3	124.8462	17.654	13	125.3003	17.590	15
930	466	762	0:SP2_SP2_SP3	C	C[6]	C[6]	4:4:3:	3:3:3:1:	4:4:3:	C[6]-4:P[6]-4:C[6]-3:	C[6,6a]-3:C-3:C[6]-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P[6])	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H){1|H<1>,1|N<3>,2|C<3>}	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6]P[6]){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	122.2110	0.000	1	122.2110	0.000	1	122.2110	0.000	1	122.2110	0.000	1	124.8462	17.654	13	125.3003	17.590	15
930	466	790	0:SP2_SP-NON_SP3	C	C[6]	Cl	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:Cl-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCH)(Cl)	C[6](C[6]C[6]HH)2(CClC)(H)	Cl(CC[6]C)	C(C[6]C[6]2H)(CCH)(Cl)	C[6](C[6]C[6]HH)2(CClC)(H){1|C<4>,4|H<1>}	Cl(CC[6]C)	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1	112.2130	0.000	1
930	466	813	0:SP2_SP2_SP3	C	C[6]	N[5a]	3:4:1:	4:4:3:1:	3:3:3:	N[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5a,5a]-3:C[5a,5a]-3:C-3:	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CN[5a]O)(H)	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O)	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CN[5a]O)(H){1|C<4>,4|H<1>}	N[5a](C[5a,5a]C[5a,5a]C[5a])2(CC[6]O){2|C<3>,2|H<1>,2|S<2>}	116.7960	0.000	1	116.7960	0.000	1	116.7960	0.000	1	116.7960	0.000	1	116.7960	0.000	1	116.7960	0.000	1
930	466	818	0:SP2_SP2_SP3	C	C[3x6]	C[5]	4:3:3:	4:4:4:3:	3:3:3:	C[3x6]-4:C[5]-3:P[4]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	N[5]-3:N[5]-3:C-3:	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	C(C[3x6]C[6,6]3)(C[5]N[5]2)(P[4]P[4]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	124.8180	0.000	1	124.8180	0.000	1	124.8180	0.000	1	125.4985	0.926	2	125.4985	0.926	2	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[3x6]	C[5]	4:3:3:	4:4:4:3:	3:3:3:	C[3x6]-4:P[4]-3:C[5]-3:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	N[5]-3:N[5]-3:C-3:	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4])	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4])	C(C[3x6]C[6,6]3)(P[4]C[4]P[4])(C[5]N[5]2)	C[3x6](C[6,6]C[3x6]HH)3(CC[5]P[4]){3|C<4>,3|H<1>}	C[5](N[5]C[6a]C[5])2(CC[3x6]P[4]){4|C<3>,4|H<1>}	126.1790	0.000	1	126.1790	0.000	1	126.1790	0.000	1	125.4985	0.926	2	125.4985	0.926	2	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5,6]	3:4:1:	4:4:3:1:	4:3:3:	C[5,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O)	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H){2|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]C)(CC[6]O){1|C<3>,2|H<1>}	116.3020	0.000	1	116.3020	0.000	1	116.3020	0.000	1	116.3020	0.000	1	116.3020	0.000	1	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:1:	3:4:3:1:	4:3:3:	C[6]-4:C[5]-3:H-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H)	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H)	C(C[6]C[6,6a]C[6]H)(C[5]C[5]N[5])(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]HH)(CC[5]H)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(CC[6]H){2|C<3>}	128.2545	1.405	2	128.2545	1.974	2	128.2545	1.974	2	128.2545	1.974	2	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:1:	4:3:3:4:	3:4:3:	C[6]-4:C[5]-3:O-1:	C[6]-4:C[6]-3:C-3:C-4:	C[5]-3:C[5]-4:C-3:	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH)	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O)	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH){1|C<3>,4|C<4>}	C[5](C[5]C[6a]O[5])(C[5]C[5]CH)(CC[6]O){2|C<3>,2|C<4>}	120.2440	0.000	1	120.2440	0.000	1	120.2440	0.000	1	120.2440	0.000	1	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:1:	4:4:3:1:	3:3:3:	C[6]-4:C[5]-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6]C[6]2H)(C[5]C[5]2)(H)	C[6](C[6]C[6]HH)2(CC[5]H)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6]H)	C(C[6]C[6]2H)(C[5]C[5]2)(H)	C[6](C[6]C[6]HH)2(CC[5]H)(H){1|C<4>,4|H<1>}	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CC[6]H){1|H<1>,3|C<3>}	126.4000	0.000	1	126.4000	0.000	1	126.4000	0.000	1	122.9365	23.992	2	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:1:	4:4:3:1:	3:3:3:	C[6]-4:C[5]-3:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H)	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6]O)	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5]H)(C[5]N[5]O)(CC[6]O){1|C<4>,1|H<1>,1|O<2>}	119.4730	0.000	1	119.4730	0.000	1	119.4730	0.000	1	122.9365	23.992	2	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:1:	4:4:3:4:	3:3:3:	C[6]-4:C[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[5]-3:C[5]-3:C-3:	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O){1|C<3>,1|H<1>}	124.4370	0.164	2	124.4370	0.027	2	124.4370	0.027	2	124.4370	0.027	2	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:2:	4:4:3:1:	3:3:3:	C[6]-4:C[5]-3:O-2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O){1|C<4>,2|H<1>}	124.6130	0.000	1	124.1357	0.256	3	124.1357	0.256	3	124.1357	0.256	3	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:2:	4:4:3:1:	3:3:3:	C[6]-4:C[5]-3:O-2:	C[6,6]-4:C[6]-4:C-3:H-1:	C[5]-3:C[5]-3:C-3:	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O)	C(C[6]C[6,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5]O)(C[5]N[5]O)(CC[6]O){1|C<4>,2|H<1>}	123.8970	0.412	2	124.1357	0.256	3	124.1357	0.256	3	124.1357	0.256	3	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:2:	4:4:3:1:	4:3:3:	C[6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-3:	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O)	C(C[6]C[5,6]C[6]H)(C[5]C[5,5]C[5])(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CC)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]N[5]O)(CC[6]O){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	126.3700	0.000	1	126.3700	0.000	1	126.3700	0.000	1	126.3320	0.003	2	124.7142	7.661	12	124.2580	11.005	15
930	466	818	0:SP2_SP2_SP3	C	C[6]	C[5]	4:3:2:	4:4:3:1:	4:3:3:	C[6]-4:C[5]-3:O-2:	C[5,6]-4:C[6]-4:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O)	C(C[6]C[5,6]C[6]H)(C[5]C[5]2)(OH)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6]O){1|C<4>,1|H<1>}	126.2940	0.000	1	126.2940	0.000	1	126.2940	0.000	1	126.3320	0.003	2	124.7142	7.661	12	124.2580	11.005	15
930	466	830	0:SP2_SP-NON_SP3	C	C[6]	F	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:F-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6a]H)(F)	C[6](C[6]C[6]HH)2(CCF)(H)	F(CC[6]C)	C(C[6]C[6]2H)(CC[6a]H)(F)	C[6](C[6]C[6]HH)2(CCF)(H){1|C<4>,1|O<1>,2|H<1>}	F(CC[6]C)	110.0320	0.064	4	110.0320	0.004	4	110.0320	0.004	4	110.0320	0.004	4	110.0320	0.004	4	110.0320	0.004	4
930	466	846	0:SP2_SP2_SP3	C	C[3x6]	C[4]	3:4:1:	4:4:4:3:	3:3:3:	C[4]-3:C[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4,6a]-3:P[4]-3:C-3:	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CC[3x6]H)	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H){3|C<4>,3|H<1>}	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]C)(CC[3x6]H){1|H<1>,2|C<3>}	129.2010	0.000	1	129.2010	0.000	1	129.2010	0.000	1	129.2010	0.000	1	129.9740	1.195	2	129.0083	3.395	3
930	466	846	0:SP2_SP2_SP3	C	C[3x6]	C[4]	3:4:1:	4:4:4:3:	3:4:3:	C[4]-3:C[3x6]-4:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C[4,6a]-3:P[4]-4:C-3:	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H)	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CC[3x6]H)	C(C[4]C[4,6a]P[4])(C[3x6]C[6,6]3)(H)	C[3x6](C[6,6]C[3x6]HH)3(CC[4]H){3|C<4>,3|H<1>}	C[4](C[4,6a]C[4,6a]C[6a])(P[4]C[4,6a]HW)(CC[3x6]H){1|H<1>,2|C<3>}	130.7470	0.000	1	130.7470	0.000	1	130.7470	0.000	1	130.7470	0.000	1	129.9740	1.195	2	129.0083	3.395	3
930	466	846	0:SP2_SP2_SP3	C	C[6]	C[4]	4:3:1:	4:4:3:1:	4:3:3:	C[6]-4:C[4]-3:H-1:	C[6]-4:C[6]-4:C-3:H-1:	C[4]-4:C[4]-3:C-3:	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H)	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CC[6]H)	C(C[6]C[6]2H)(C[4]C[4]2)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[4]H)(H){1|C<4>,4|H<1>}	C[4](C[4]C[6a]C[4]C)(C[4]C[4]C)(CC[6]H){2|C<3>,2|H<1>}	127.0770	0.000	1	127.0770	0.000	1	127.0770	0.000	1	127.0770	0.000	1	127.0770	0.000	1	129.0083	3.395	3
930	466	849	0:SP2_SP3_SP3	C	C[6]	P[6]	4:4:3:	3:3:3:1:	2:2:3:1:	C[6]-4:P[6]-4:C[6]-3:	C[6,6a]-3:C-3:C[6]-3:H-1:	O[6]-2:O[6]-2:C-3:O-1:	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H)	P[6](O[6]C[6])2(CC[6]2)(O)	C(C[6]C[6,6a]C[6]H)(P[6]O[6]2O)(C[6]C[6]2)	C[6](C[6,6a]C[6,6a]C[6a])(CC[6]P[6])(C[6]O[6]O)(H){1|H<1>,1|N<3>,2|C<3>}	P[6](O[6]C[6])2(CC[6]2)(O){1|C<4>,4|H<1>}	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1	114.9870	0.000	1
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	3:3:3:2:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6,6a]-3:N[6]-3:C-3:O-2:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CN[6]O)(OH)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CN[6]O)(OH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	120.7940	0.451	2	120.7940	0.204	2	120.7940	0.204	2	120.7940	0.204	2	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	N[6](C[6]C[6]HH)2(CC[6]O){1|O<2>,4|H<1>}	119.1420	0.000	1	119.1420	0.000	1	117.8657	1.277	3	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	117.2275	0.333	2	117.2275	0.111	2	117.8657	1.277	3	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	119.8765	1.341	2	119.8765	1.799	2	119.8765	1.799	2	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6]HH)2(CN[6]O)(H)	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6]O)	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6]HH)2(CN[6]O)(H){1|C<4>,4|H<1>}	N[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6]O){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	118.8770	0.000	1	118.8770	0.000	1	120.1525	3.254	2	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H){1|N<4>,2|C<3>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6]O){1|N<3>,4|H<1>}	121.4280	0.000	1	121.4280	0.000	1	120.1525	3.254	2	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:1:	4:4:3:	C[6]-4:N[6]-3:S-1:	C[6]-4:C[6]-4:C-3:H-1:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(S)	C[6](C[6]C[6]HH)2(CN[6]S)(H)	N[6](C[6]C[6]HH)2(CC[6]S)	C(C[6]C[6]2H)(N[6]C[6]2)(S)	C[6](C[6]C[6]HH)2(CN[6]S)(H){1|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6]S){1|O<2>,4|H<1>}	118.1310	0.000	1	118.1310	0.000	1	118.1310	0.000	1	118.9732	2.344	8	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:4:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6]O){1|C<4>,4|H<1>}	121.3050	0.000	1	121.1127	0.665	3	121.1127	0.665	3	121.1127	0.665	3	119.7471	2.543	13	119.7471	2.543	13
930	466	856	0:SP2_SP2_SP3	C	C[6]	N[6]	4:3:1:	4:4:3:4:	4:4:3:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C[6]-4:C[6]-4:C-3:	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	N[6](C[6]C[6]HH)2(CC[6]O)	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	N[6](C[6]C[6]HH)2(CC[6]O){1|O<2>,4|H<1>}	121.0165	1.129	2	121.1127	0.665	3	121.1127	0.665	3	121.1127	0.665	3	119.7471	2.543	13	119.7471	2.543	13
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	2:4:1:	4:4:4:3:	3:	O-2:C[3x6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)	C(OB[5x3,5x5,20x6])(C[3x6]C[6,6]3)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)	126.2390	1.252	2	126.2390	1.566	2	126.2390	1.566	2	126.2390	1.566	2	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	2:2:2:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-2:C[6,6]-2:C[6,6]-2:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6])3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6])3(COO){3|C<2>,3|C<3>}	O(CC[3x6]O)	118.5365	6.003	2	118.5365	36.032	2	118.5365	36.032	2	118.5365	36.032	2	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	3:3:3:3:	3:	C[3x6]-4:H-1:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]3)(H)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CHO)	O(CC[3x6]H)	C(C[3x6]C[6,6,6a]3)(H)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(CHO){1|C<4>,1|O<2>,2|H<1>,6|C<3>}	O(CC[3x6]H)	126.9536	2.949	8	126.9536	8.699	8	126.9536	8.699	8	123.9842	30.402	13	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	3:3:3:3:	3:	C[3x6]-4:H-1:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]2C[6,6])(H)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C)(CHO)	O(CC[3x6]H)	C(C[3x6]C[6,6,6a]2C[6,6])(H)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[6,6]C[6,6]C)(CHO){1|C<4>,2|H<1>,5|C<3>}	O(CC[3x6]H)	124.8300	0.000	1	124.8300	0.000	1	124.8300	0.000	1	123.9842	30.402	13	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	3:3:3:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]3)(O)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6,6a]3)(O)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO){1|C<4>,3|H<1>,6|C<3>}	O(CC[3x6]O)	117.8337	5.208	4	117.8337	27.122	4	117.8337	27.122	4	123.9842	30.402	13	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:H-1:O-1:	C[4x6]-4:C[3x6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO)	O(CC[3x6]H)	C(C[3x6]C[3x6]C[4x6]C[6,6])(H)(O)	C[3x6](C[4x6]C[6,6]O[6,6]C[6])(C[3x6]C[6,6]O[6,6]H)(C[6,6]C[6,6]C[6]H)(CHO){5|C<4>,9|H<1>}	O(CC[3x6]H)	123.6820	0.000	1	123.6820	0.000	1	123.6820	0.000	1	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)	118.0155	0.121	2	118.5515	1.355	12	118.3638	1.723	16	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<3>,3|C<4>}	O(CC[3x6]O)	119.5272	1.514	4	118.5515	1.355	12	118.3638	1.723	16	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	118.0797	0.678	6	118.5515	1.355	12	118.3638	1.723	16	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)	119.0940	1.597	2	119.0940	2.549	2	118.3638	1.723	16	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:1:1:	4:4:4:3:	3:	C[3x6]-4:O-1:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]O[6,6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(O)2	C[3x6](C[6,6]O[6,6]HH)3(COO){1|P<4>}	O(CC[3x6]O)	116.5075	0.073	2	116.5075	0.005	2	118.3638	1.723	16	118.6766	3.279	17	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	3:3:3:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[6,6,6a]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]3)(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6,6a]3)(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])3(COO){1|C<4>,3|H<1>,6|C<3>}	O(CC[3x6]O)	125.9105	0.163	2	125.9105	0.027	2	125.9105	0.027	2	125.9105	0.027	2	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	3:3:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6,6a]2C[5,6,6])(OC)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	O(CC[3x6]O)	124.8630	0.000	1	124.8630	0.000	1	124.8630	0.000	1	124.8630	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:3:3:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HO)(C[6,6]C[6,6]H)(C[6,6]O[6,6]O)(COO){1|C<4>,3|H<1>}	O(CC[3x6]O)	124.2720	0.000	1	124.2720	0.000	1	124.2720	0.000	1	124.2720	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:	C[3x6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO)	O(CC[3x6]O)	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[5,6,6]O[6]2)(C[6,6]C[5,6,6]HH)(C[6,6]C[6,6]H)(COO){2|C<4>,2|O<2>,4|C<3>}	O(CC[3x6]O)	123.6150	0.110	2	123.6150	0.012	2	123.3070	0.291	3	123.2618	0.170	5	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:	C[3x6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO)	O(CC[3x6]O)	C(C[3x6]C[3x6]C[6,6]2)(OC)(O)	C[3x6](C[3x6]C[6,6]O[6]2)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[3x6]O)	122.6910	0.000	1	122.6910	0.000	1	123.3070	0.291	3	123.2618	0.170	5	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)2(C[6,6]C[3x6]O)(COO){2|C<4>,4|C<3>}	O(CC[3x6]O)	123.3990	0.000	1	123.3990	0.000	1	123.1940	0.084	2	123.2618	0.170	5	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:3:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]HH)(C[6,6]C[6,6]O)(COO){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	O(CC[3x6]O)	122.9890	0.000	1	122.9890	0.000	1	123.1940	0.084	2	123.2618	0.170	5	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:N-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	O(CC[3x6]N)	120.4660	0.000	1	120.4660	0.000	1	120.4660	0.000	1	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[4x6]-4:C[5,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO)	O(CC[3x6]O)	C(C[3x6]C[4x6]C[5,6]C[6,6])(OC)(O)	C[3x6](C[4x6]C[6,6]N[3x6]H)(C[5,6]C[5]C[6]N[5])(C[6,6]C[3x6]HH)(COO){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	O(CC[3x6]O)	124.5300	0.000	1	124.5300	0.000	1	124.5300	0.000	1	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO)	O(CC[3x6]O)	C(C[3x6]C[5,6,6]C[6,6]2)(OC)(O)	C[3x6](C[5,6,6]C[5,6]C[6]O[5])(C[6,6]C[3,6]O[6]H)(C[6,6]C[6]O[6]H)(COO){1|Si<4>,3|O<2>,4|C<4>,4|H<1>}	O(CC[3x6]O)	124.3680	0.000	1	124.3680	0.000	1	124.3680	0.000	1	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3,6,6]CH)(C[6,6]N[6,6]CH)(C[6,6]O[6,6]HH)(COO){1|O<2>,3|C<4>}	O(CC[3x6]O)	124.4065	0.120	2	124.4065	0.014	2	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	125.1805	0.172	2	125.1805	0.030	2	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)	125.6987	0.373	6	125.6987	0.139	6	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	124.8080	0.000	1	124.8080	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OCo)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OCo)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)	118.1900	0.000	1	118.1900	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)	123.8795	0.659	15	124.1111	0.554	24	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|N<3>,2|H<1>,3|C<4>}	O(CC[3x6]O)	124.1950	0.157	2	124.1111	0.554	24	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){1|O<2>,2|H<1>,3|C<4>}	O(CC[3x6]O)	124.6820	0.000	1	124.1111	0.554	24	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<3>,3|C<4>}	O(CC[3x6]O)	124.5670	0.921	6	124.1111	0.554	24	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6,6]HH)(COO){3|C<4>,4|H<1>}	O(CC[3x6]O)	121.3620	0.000	1	121.3620	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[5,6,6]CC)(C[6,6]C[6,6]ClH)(C[6,6]C[6,6]HO)(COO){1|O<1>,2|C<4>,3|H<1>}	O(CC[3x6]O)	122.4050	0.000	1	122.4050	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(OH)(O)	C[3x6](C[6,6]C[6,6]HH)3(COO){1|C<4>,6|H<1>}	O(CC[3x6]O)	121.0160	0.000	1	121.0160	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(ON)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(ON)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	127.6020	0.000	1	127.6020	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(ON[5])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(ON[5])(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	128.0550	0.000	1	128.0550	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(ORu)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO)	O(CC[3x6]O)	C(C[3x6]C[6,6]3)(ORu)(O)	C[3x6](C[6,6]C[3x6]HH)3(COO){3|C<4>,3|H<1>}	O(CC[3x6]O)	119.3600	0.000	1	119.3600	0.000	1	124.1626	3.338	42	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:S-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(SC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COS)	O(CC[3x6]S)	C(C[3x6]C[6,6]3)(SC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COS){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]S)	123.6001	0.681	8	123.6001	0.464	8	123.5994	0.402	10	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:2:1:	4:4:4:3:	3:	C[3x6]-4:S-2:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(SC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COS)	O(CC[3x6]S)	C(C[3x6]C[6,6]3)(SC[6a])(O)	C[3x6](C[6,6]C[3x6]HH)3(COS){3|C<4>,3|H<1>}	O(CC[3x6]S)	123.5965	0.609	2	123.5965	0.371	2	123.5994	0.402	10	124.0034	2.891	55	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	3:4:4:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6,6a]-3:C[6,6]-4:C[3x6]-4:C-3:	C-3:	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6,6a]C[3x6]C[6,6])(C[6a]C[6a]2)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]C[6a]H)(C[3x6]C[3x6]C[6]H)(CC[6a]O){1|C<4>,1|O<1>,4|H<1>,6|C<3>}	O(CC[3x6]C[6a])	119.5290	0.000	1	119.5290	0.000	1	119.5290	0.000	1	119.5290	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[5,3x6]-4:C[6,6,6a]-3:C[3x6]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6])(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6])(CC[6a]O){1|O<1>,3|H<1>,4|C<3>,4|C<4>}	O(CC[3x6]C[6a])	119.1840	0.000	1	119.1840	0.000	1	119.1840	0.000	1	120.0635	1.523	6	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)(C[6,6]C[4x6]O)(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)(C[6,6]C[4x6]O)(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	O(CC[3x6]C[6a])	120.4755	0.544	2	120.4755	0.296	2	120.2394	1.672	5	120.0635	1.523	6	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]CC)(C[6,6]C[3x6]O)2(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	O(CC[3x6]C[6a])	121.0360	0.863	2	121.0360	0.744	2	120.2394	1.672	5	120.0635	1.523	6	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:3:3:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HO)(C[6,6]C[3x6]O)2(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HO)(C[6,6]C[3x6]O)2(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	O(CC[3x6]C[6a])	118.1740	0.000	1	118.1740	0.000	1	120.2394	1.672	5	120.0635	1.523	6	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:3:4:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[5,3x6]-4:C[6,6,6a]-3:C[3x6]-4:C-3:	C-3:	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6]H)(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6,6a]C[5,3x6]C[3x6])(C[6a]C[6a]2)(O)	C[3x6](C[5,3x6]C[5,3x6]C[5,5,6]H)(C[6,6,6a]C[6,6,6a]C[6a])(C[3x6]C[3x6]C[6]H)(CC[6a]O){1|O<1>,4|C<3>,4|C<4>,4|H<1>}	O(CC[3x6]C[6a])	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	119.7480	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:3:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[6,6]C[6a]H)(C[6,6]C[6,6]CC)(C[6,6]C[6,6]H)(CC[6a]O){1|C<4>,2|C<2>,2|C<3>,3|H<1>}	O(CC[3x6]C[6a])	116.4280	0.000	1	116.4280	0.000	1	116.4280	0.000	1	116.4280	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	O(CC[3x6]C)	121.0030	0.000	1	121.0030	0.000	1	121.4587	0.157	3	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|H<1>,3|S<2>}	O(CC[3x6]C)	121.6865	0.054	2	121.6865	0.003	2	121.4587	0.157	3	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HH)3(CC[6a]O)	O(CC[3x6]C[6a])	C(C[3x6]C[6,6]3)(C[6a]C[6a]2)(O)	C[3x6](C[6,6]C[3x6]HH)3(CC[6a]O){3|C<4>,3|H<1>}	O(CC[3x6]C[6a])	119.4767	1.075	4	119.4767	1.155	4	119.4767	1.155	4	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	O(CC[3x6]N)	121.5812	1.285	6	121.5812	1.651	6	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NCH)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CNO){2|H<1>,4|C<4>}	O(CC[3x6]N)	121.5090	0.000	1	121.5090	0.000	1	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]C)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	O(CC[3x6]N)	118.6760	0.629	2	118.6760	0.396	2	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]C[6a]H)(C[6,6]C[3x6]HH)2(CNO){1|H<1>,2|C<3>,5|C<4>}	O(CC[3x6]N)	123.0340	1.673	2	123.0340	2.799	2	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<4>,2|C<3>,3|H<1>}	O(CC[3x6]N)	121.6480	0.000	1	121.6057	1.139	9	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	O(CC[3x6]N)	121.6004	1.141	8	121.6057	1.139	9	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]C[6,6]HH)3(CNO){1|C<4>,6|H<1>}	O(CC[3x6]N)	123.6340	0.000	1	123.6340	0.000	1	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NC[6a]H)(O)	C[3x6](C[6,6]O[6,6]HH)3(CNO){1|P<4>}	O(CC[3x6]N)	119.5885	1.230	2	119.5885	1.512	2	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){1|C<3>,2|H<1>,3|C<4>}	O(CC[3x6]N)	122.0288	0.746	4	122.2547	0.474	6	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:N-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO)	O(CC[3x6]N)	C(C[3x6]C[6,6]3)(NHN)(O)	C[3x6](C[6,6]C[3x6]HH)3(CNO){3|C<4>,3|H<1>}	O(CC[3x6]N)	122.7065	0.301	2	122.2547	0.474	6	121.5588	2.158	29	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:3:1:	4:4:4:3:	3:	C[3x6]-4:P-3:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(PCC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COP)	O(CC[3x6]P)	C(C[3x6]C[6,6]3)(PCC)(O)	C[3x6](C[6,6]C[3x6]HH)3(COP){3|C<4>,3|H<1>}	O(CC[3x6]P)	121.9230	0.000	1	121.9230	0.000	1	121.9230	0.000	1	121.3355	2.218	37	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	3:4:3:3:	3:	C[3x6]-4:C-4:O-1:	C[6,6,6a]-3:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6,6a]C[6,6]2)(CH3)(O)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]H)(CCO){1|C<2>,1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[3x6]C)	120.8350	0.114	3	120.8350	0.013	3	120.8350	0.013	3	120.8350	0.013	3	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:2:3:3:	3:	C[3x6]-4:C-4:O-1:	C[4x6]-4:O[6,6]-2:C[6]-3:C-3:	C-3:	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO)	O(CC[3x6]C)	C(C[3x6]C[4x6]O[6,6]C[6])(CBrHH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO){1|O<2>,3|C<4>,4|H<1>}	O(CC[3x6]C)	121.1020	0.245	2	121.1020	0.060	2	120.7663	0.368	3	120.7663	0.368	3	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:2:3:3:	3:	C[3x6]-4:C-4:O-1:	C[4x6]-4:O[6,6]-2:C[6]-3:C-3:	C-3:	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO)	O(CC[3x6]C)	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C[3x6](C[4x6]C[3x6]C[6,6]C)(O[6,6]C[3x6])(C[6]C[6]Br)(CCO){1|O<2>,3|C<4>,4|H<1>}	O(CC[3x6]C)	120.0950	0.000	1	120.0950	0.000	1	120.7663	0.368	3	120.7663	0.368	3	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:3:3:	3:	C[3x6]-4:C-4:O-1:	C[5,6,6]-4:C[6,6]-4:C[6,6]-3:C-3:	C-3:	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C[3x6](C[5,6,6]C[5,3x6]C[6,6]O[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(CCO)	O(CC[3x6]C)	C(C[3x6]C[5,6,6]C[6,6]2)(CCHH)(O)	C[3x6](C[5,6,6]C[5,3x6]C[6,6]O[5])(C[6,6]C[6,6]HH)(C[6,6]C[6,6]C)(CCO){1|O<2>,2|C<3>,3|C<4>,4|H<1>}	O(CC[3x6]C)	121.3670	0.000	1	121.3670	0.000	1	121.3670	0.000	1	121.3670	0.000	1	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	O(CC[3x6]C)	C(C[3x6]C[3x6]C[6,6]C[6])(CCHH)(O)	C[3x6](C[3x6]C[6]N[6]O[6])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<3>,3|C<4>,8|H<1>}	O(CC[3x6]C)	116.6610	0.000	1	116.6610	0.000	1	116.6610	0.000	1	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CCCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CCCH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	O(CC[3x6]C)	123.0570	0.000	1	123.0570	0.000	1	121.9480	1.853	7	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){1|O<2>,2|H<1>,3|C<4>}	O(CC[3x6]C)	119.3410	0.000	1	119.3410	0.000	1	121.9480	1.853	7	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CH3)(O)	C[3x6](C[6,6]C[4x6]HH)2(C[6,6]C[6x6]HH)(CCO){2|H<1>,4|C<4>}	O(CC[3x6]C)	121.4945	0.757	2	121.4945	0.574	2	121.9480	1.853	7	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO)	O(CC[3x6]C)	C(C[3x6]C[6,6]3)(CN[6]HH)(O)	C[3x6](C[6,6]C[3x6]HH)3(CCO){3|C<4>,3|H<1>}	O(CC[3x6]C)	122.7497	0.300	3	122.7497	0.090	3	121.9480	1.853	7	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:Ge[6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(Ge[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CGe[6]O)	O(CC[3x6]Ge[6])	C(C[3x6]C[6,6]3)(Ge[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CGe[6]O){3|C<4>,3|H<1>}	O(CC[3x6]Ge[6])	121.4290	0.000	1	121.4290	0.000	1	121.4290	0.000	1	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[3x6]	O	4:4:1:	4:4:4:3:	3:	C[3x6]-4:Si[6]-4:O-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-3:	C-3:	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O)	O(CC[3x6]Si[6])	C(C[3x6]C[6,6]3)(Si[6]Si[6]2Si)(O)	C[3x6](C[6,6]C[3x6]HH)3(CSi[6]O){3|C<4>,3|H<1>}	O(CC[3x6]Si[6])	119.8630	0.000	1	119.8630	0.000	1	119.8630	0.000	1	121.1589	4.162	10	122.2333	8.733	161	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[4x6]	O	4:3:1:	4:4:4:3:	3:	C[4x6]-4:N-3:O-1:	C[4x6]-4:C[4x6]-4:C[6,6]-4:C-3:	C-3:	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO)	O(CC[4x6]N)	C(C[4x6]C[4x6]2C[6,6])(NCH)(O)	C[4x6](C[4x6]C[4x6]C[6,6]H)2(C[6,6]C[3x6]HH)(CNO){4|C<4>,7|H<1>}	O(CC[4x6]N)	124.2040	0.000	1	124.2040	0.000	1	124.2040	0.000	1	124.2040	0.000	1	124.2040	0.000	1	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){1|Cl<1>,1|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]H)	123.6680	0.000	1	124.6955	2.112	2	124.6955	2.112	2	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[3x6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]2H)(H)(O)	C[6,6](C[3x6]N[4x6]C[6]H)(C[3x6]C[6,6]2H)(CHO)(H){2|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]H)	125.7230	0.000	1	124.6955	2.112	2	124.6955	2.112	2	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]C[3,6,6]N[5,6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]H)	123.8470	0.000	1	123.8470	0.000	1	122.8953	0.713	3	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[3x6]N[5,6,6]C[6,6]H)(C[6,6]C[3x6]C[5]H)(CHO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6,6]H)	122.4195	0.260	2	122.4195	0.067	2	122.8953	0.713	3	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[5a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,4|H<1>}	O(CC[6,6]H)	126.8970	0.000	1	126.8970	0.000	1	125.7440	2.659	2	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H)	O(CC[6,6]H)	C(C[6,6]C[3x6]C[6,6]H)(H)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CHO)(H){1|C<4>,3|C<3>,5|H<1>}	O(CC[6,6]H)	124.5910	0.000	1	124.5910	0.000	1	125.7440	2.659	2	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:O-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)	118.0621	2.891	12	118.0621	8.355	12	118.1094	5.925	22	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:O-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)	118.0127	2.044	8	118.0127	4.179	8	118.1094	5.925	22	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:1:	3:	C[6,6]-4:O-1:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(O)2	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)	118.7795	1.505	2	118.7795	2.266	2	118.1094	5.925	22	119.5852	12.125	29	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:2:	3:	C[6,6]-4:O-1:O-1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C-3:	C(C[6,6]C[4,6,6]C[6,6]O)(O)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH)	O(CC[6,6]O)	C(C[6,6]C[4,6,6]C[6,6]O)(O)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]O)	118.1925	1.334	2	118.1925	1.780	2	118.1925	1.780	2	118.1925	1.780	2	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,8|H<1>}	O(CC[6,6]H)	126.7250	0.000	1	125.7120	2.168	4	125.7120	2.168	4	125.0040	2.504	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){2|C<3>,4|C<4>,6|H<1>}	O(CC[6,6]H)	125.9920	0.000	1	125.7120	2.168	4	125.7120	2.168	4	125.0040	2.504	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(CHO){3|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]H)	125.0655	2.136	2	125.7120	2.168	4	125.7120	2.168	4	125.0040	2.504	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:3:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CHO){1|C<3>,3|C<4>,6|H<1>}	O(CC[6,6]H)	123.5880	0.000	2	123.5880	0.000	2	123.5880	0.000	2	125.0040	2.504	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[4x6]-4:C[5,6,6]-4:C-4:C-3:	C-3:	C(C[6,6]C[5,6,6]C[4x6]C)(H)(O)	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[5,6,6]C[5,3x6]C[5]H)(CH3)(CHO)	O(CC[6,6]H)	C(C[6,6]C[5,6,6]C[4x6]C)(H)(O)	C[6,6](C[4x6]C[3x6]O[6,6]C[6])(C[5,6,6]C[5,3x6]C[5]H)(CH3)(CHO){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(CC[6,6]H)	122.6960	1.396	2	122.6960	1.948	2	122.6960	1.948	2	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[5,6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO)	O(CC[6,6]H)	C(C[6,6]C[5,6,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(CHO){1|C<3>,1|O<2>,5|C<4>,7|H<1>}	O(CC[6,6]H)	123.6615	0.040	2	123.6615	0.002	2	123.6615	0.002	2	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO)	O(CC[6,6]H)	C(C[6,6]C[5,6]C[6,6]C[6])(H)(O)	C[6,6](C[5,6]O[5,6]C[5]C)(C[6,6]C[6]2H)(C[6]C[6]HH)(CHO){1|S<2>,3|C<4>,7|H<1>}	O(CC[6,6]H)	125.1480	0.000	1	125.1480	0.000	1	125.1480	0.000	1	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6,6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	O(CC[6,6]H)	124.6910	0.000	1	124.6910	0.000	1	124.2050	0.198	3	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(CHO){1|O<2>,4|C<4>,8|H<1>}	O(CC[6,6]H)	123.8180	0.000	1	123.8180	0.000	1	124.2050	0.198	3	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]2C[6])(H)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HO)(CHO){4|C<4>,9|H<1>}	O(CC[6,6]H)	124.1060	0.000	1	124.1060	0.000	1	124.2050	0.198	3	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6,6]C[6]2C)(C[6]C[6]HH)2(CHO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]H)	129.4380	0.000	2	129.4380	0.000	2	129.4380	0.000	2	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:1:1:	4:4:4:3:	3:	C[6,6]-4:H-1:O-1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO)	O(CC[6,6]H)	C(C[6,6]C[6,6]C[6]2)(H)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2C)(C[6]C[6]CC)(CHO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6,6]H)	126.9470	0.000	1	126.9470	0.000	1	126.9470	0.000	1	125.1183	6.149	11	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	2:2:3:3:	3:	C[6,6]-4:O-2:O-1:	O[6,6]-2:O[6]-2:C[6]-3:C-3:	C-3:	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO)	O(CC[6,6]O)	C(C[6,6]O[6,6]C[6]O[6])(OC)(O)	C[6,6](O[6,6]C[6,6])(O[6]C[6,6a])(C[6]C[6]H)(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6,6]O)	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	124.7270	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:2:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6,6]O)	122.4780	0.000	1	122.4780	0.000	1	122.4780	0.000	1	122.4780	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[5a,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]O)(C[6]C[6]HH)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6,6]O)	124.1110	0.000	1	124.1110	0.000	1	124.1110	0.000	1	124.8423	0.464	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]N[5,6]O)(C[6]C[6]HH)(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)	124.9570	0.000	1	124.9570	0.000	1	125.2080	0.126	2	124.8423	0.464	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6])(C[6]C[6a]C[6])(C[6]C[6]HH)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)	125.4590	0.000	1	125.4590	0.000	1	125.2080	0.126	2	124.8423	0.464	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C)(C[6]C[6]CC)(C[6]C[6]O)(COO){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	O(CC[6,6]O)	127.4335	0.118	2	127.4335	0.014	2	126.5027	2.606	3	126.5027	2.606	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]N[6]HH)(C[6]C[6]H)(COO){1|O<2>,1|S<4>,4|C<3>}	O(CC[6,6]O)	124.6410	0.000	1	124.6410	0.000	1	126.5027	2.606	3	126.5027	2.606	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[5a,6]-3:C[3x6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[5a,6]C[3x6]C[6])(OC)(O)	C[6,6](C[5a,6]N[5a,6]C[5a])(C[3x6]C[3x6]C[6]H)(C[6]O[6]HH)(COO){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	123.2860	0.000	1	123.2860	0.000	1	123.2860	0.000	1	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[4,6,6]O)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	O(CC[6,6]O)	124.8740	0.000	1	124.8740	0.000	1	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)	124.8970	0.000	1	124.8970	0.000	1	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	O(CC[6,6]O)	124.9390	0.000	1	125.3343	1.154	3	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6,6]O)	125.5320	1.440	2	125.3343	1.154	3	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)	123.5580	0.000	1	123.6560	0.019	2	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]O)	123.7540	0.000	1	123.6560	0.019	2	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6,6]HH)(C[6]N[6]HH)(COO){1|S<4>,3|C<3>,3|C<4>}	O(CC[6,6]O)	125.1880	0.000	1	125.1880	0.000	1	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[6,6]O)	125.5270	0.000	1	125.5270	0.000	1	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(COO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	O(CC[6,6]O)	127.5910	0.000	2	127.5910	0.000	2	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)	123.9980	1.796	2	123.4537	2.502	3	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)2(COO){3|C<4>,6|H<1>}	O(CC[6,6]O)	122.3650	0.000	1	123.4537	2.502	3	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6])(C[6]C[6]HH)2(COO){3|C<3>,5|H<1>}	O(CC[6,6]O)	123.0560	0.000	1	123.0560	0.000	1	124.8267	2.539	15	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	3:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6a]C[6,6]C[6])(OC)(O)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[5,6]N[6]H)(C[6]C[6]HH)(COO){2|C<4>,2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]O)	124.8210	0.000	1	124.8210	0.000	1	124.8210	0.000	1	124.7357	2.361	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:2:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:O[6]-2:C-3:	C-3:	C(C[6,6]C[6,6]O[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]O[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(O[6]C[5a,6])(O[6]C[6,6a])(COO){1|H<1>,1|N<3>,3|C<3>}	O(CC[6,6]O)	120.5760	0.000	1	120.5760	0.000	1	120.5760	0.000	1	120.5760	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(O[6]C[6,6a])(C[6]O[6]O)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	123.1690	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6,6]O)	122.2430	0.000	1	122.2430	0.000	1	123.3110	2.281	2	123.3110	2.281	2	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:2:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]O[6])(OC)(O)	C[6,6](C[6,6]C[6]2Cl)(O[6]C[6,6a])(C[6]C[6]HO)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	O(CC[6,6]O)	124.3790	0.000	1	124.3790	0.000	1	123.3110	2.281	2	123.3110	2.281	2	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:2:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:O[6]-2:C-3:	C-3:	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]N[6]O[6])(OC)(O)	C[6,6](C[6,6]N[6]O[6]H)(N[6]C[6,6a]H)(O[6]C[6,6a])(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	123.4720	0.000	1	123.4720	0.000	1	123.4720	0.000	1	123.4720	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-3:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC[5])(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]C)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]O)	125.3365	0.552	2	125.3365	0.305	2	125.3365	0.305	2	125.3487	0.153	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:1:	3:	C[6,6]-4:O-2:O-1:	P[3x6]-4:N[3x6]-3:C-3:H-1:	C-3:	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H)	O(CC[6,6]O)	C(C[6,6]N[3x6]P[3x6]H)(OC)(O)	C[6,6](P[3x6]C[6,6]2O)(N[3x6]C[6,6]2)(COO)(H){2|N<3>,8|H<1>}	O(CC[6,6]O)	125.3730	0.000	1	125.3730	0.000	1	125.3730	0.000	1	125.3487	0.153	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:2:	3:	C[6,6]-4:O-2:O-1:	C[4,6,6]-4:C[6,6]-3:C-3:O-2:	C-3:	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]O)(COO)(OH)	O(CC[6,6]O)	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]O)(COO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]O)	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	123.7240	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C)(C[6]C[6]O)(COO){1|C<3>,1|O<2>,3|H<1>,5|C<4>}	O(CC[6,6]O)	127.0050	0.322	3	127.0050	0.103	3	127.0050	0.103	3	127.0050	0.103	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[3x6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<4>,4|C<3>}	O(CC[6,6]O)	126.5850	0.000	1	126.5850	0.000	1	125.5719	0.987	8	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,3|H<1>,5|C<4>}	O(CC[6,6]O)	125.4387	0.942	3	125.4271	0.956	7	125.5719	0.987	8	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|C<3>,4|H<1>,5|C<4>}	O(CC[6,6]O)	123.9810	0.000	1	125.4271	0.956	7	125.5719	0.987	8	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){2|H<1>,3|C<3>,4|C<4>}	O(CC[6,6]O)	126.7700	0.000	1	125.4271	0.956	7	125.5719	0.987	8	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5a]-3:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C[5a])(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[5a]C[5a]N[5a])(C[6,6]C[3x6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	125.4615	0.260	2	125.4271	0.956	7	125.5719	0.987	8	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,8|H<1>}	O(CC[6,6]O)	124.3370	0.000	1	124.3370	0.000	1	122.9064	5.725	5	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO){5|C<4>,7|H<1>}	O(CC[6,6]O)	122.5487	2.604	4	122.5487	6.780	4	122.9064	5.725	5	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[5a,6]CH)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	O(CC[6,6]O)	125.4537	1.837	4	125.4537	3.376	4	124.1628	1.121	31	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.0560	1.718	2	123.0560	2.952	2	124.1628	1.121	31	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	O(CC[6,6]O)	124.1034	0.701	17	124.1332	0.390	23	124.1628	1.121	31	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]N[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){3|C<3>,4|C<4>}	O(CC[6,6]O)	124.2178	0.361	6	124.1332	0.390	23	124.1628	1.121	31	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:3:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6a]P[6]H)(C[6,6]C[6,6]O)(C[6]N[6]HH)(COO){1|Pt<4>,3|C<3>,4|C<4>}	O(CC[6,6]O)	123.0280	0.503	2	123.0280	0.253	2	124.1628	1.121	31	124.2762	2.015	44	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:	C[6,6]-4:O-2:O-1:	C[3,6,6]-4:C[6]-4:O[6]-2:C-3:	C-3:	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO)	O(CC[6,6]O)	C(C[6,6]C[3,6,6]C[6]O[6])(OC)(O)	C[6,6](C[3,6,6]C[3,6]C[6]O[3])(C[6]C[6]HH)(O[6]N[6])(COO){1|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)	123.1240	0.000	1	123.1240	0.000	1	123.1240	0.000	1	124.2537	0.863	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:O[6]-2:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6]C[6,6]O[6])(OC)(O)	C[6,6](C[5,6]C[5,5,6]N[5]H)(C[6,6]C[5,6,6]HO)(O[6]C[5,6])(COO){1|N<3>,2|C<3>,6|C<4>}	O(CC[6,6]O)	124.5630	0.928	2	124.5630	0.861	2	124.5630	0.861	2	124.2537	0.863	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:2:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-2:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6])(COO){1|S<4>,6|C<3>}	O(CC[6,6]O)	124.7650	0.000	1	124.7650	0.000	1	124.7650	0.000	1	124.2537	0.863	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[4,6,6]C[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<2>,3|C<4>,6|H<1>}	O(CC[6,6]O)	126.7110	0.000	1	126.7110	0.000	1	125.0962	2.274	4	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]C)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|O<1>,1|O<2>,3|H<1>,4|C<4>}	O(CC[6,6]O)	125.4770	0.000	1	125.4770	0.000	1	125.0962	2.274	4	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]O[6,6]H)(C[5,6,6]C[5,3x6]C[5]H)(COO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6,6]O)	124.0985	1.442	2	124.0985	2.079	2	125.0962	2.274	4	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6,6]H)(C[6,6]C[3x6]HH)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)	126.0060	0.443	2	126.0060	0.196	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6,6]O)	125.1335	0.554	2	125.1335	0.307	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)	125.2985	0.441	2	125.2985	0.194	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)	126.2770	0.000	1	126.2770	0.000	1	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[6,6]O)	124.7100	0.000	1	124.7100	0.000	1	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]O)	125.9250	0.000	1	125.8168	0.027	5	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)	125.7897	0.175	4	125.8168	0.027	5	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[4x6]CH)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]O)	126.0993	0.762	3	126.0993	0.581	3	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[6x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)	124.6110	0.000	1	124.6110	0.000	1	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,4|H<1>}	O(CC[6,6]O)	124.9420	0.000	1	124.2865	0.859	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]N[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)	123.6310	0.000	1	124.2865	0.859	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	O(CC[6,6]O)	123.9070	0.000	1	124.8555	1.799	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]C)(C[6,6]C[3x6]HH)(COO)(H){2|C<3>,3|C<4>}	O(CC[6,6]O)	125.8040	0.000	1	124.8555	1.799	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6,6]O)	123.9970	0.000	1	125.9197	3.028	3	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]O)(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,1|C<4>,1|W<7>,2|H<1>}	O(CC[6,6]O)	126.8810	0.714	2	125.9197	3.028	3	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]CH)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)	122.3314	2.431	7	122.3314	5.912	7	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)	124.7430	0.844	8	124.5159	1.088	9	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)	122.6990	0.000	1	124.5159	1.088	9	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CN)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)	120.8000	0.000	1	120.8000	0.000	1	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(COO)(H){2|C<4>,5|H<1>}	O(CC[6,6]O)	124.4505	0.602	2	124.4505	0.362	2	124.6177	3.186	43	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[4x6]C[6,6]H)(OC)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)	126.2675	0.183	2	126.2675	0.034	2	122.6920	20.872	6	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]CH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)	113.9040	0.000	1	113.9040	0.000	1	122.6920	20.872	6	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)	123.1100	0.734	2	123.2377	0.318	3	122.6920	20.872	6	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[4x6]C[6,6]H)(OH)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(COO)(H){1|C<3>,3|C<4>,6|H<1>}	O(CC[6,6]O)	123.4930	0.000	1	123.2377	0.318	3	122.6920	20.872	6	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	127.0720	0.000	1	125.5580	4.584	2	125.7390	2.390	3	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[4x6]HH)(COO)(H){2|H<1>,3|C<3>,4|C<4>}	O(CC[6,6]O)	124.0440	0.000	1	125.5580	4.584	2	125.7390	2.390	3	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,3x6]C[6,6]H)(OC)(O)	C[6,6](C[5,3x6]C[5,5,6,6]C[6,6]N[5])(C[6,6]C[5,3x6]HH)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	126.1010	0.000	1	126.1010	0.000	1	125.7390	2.390	3	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,5,6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,5,6,6]C[6,6]H)(OC)(O)	C[6,6](C[5,5,6,6]C[5,5]N[5,6]2)(C[6,6]C[6]2H)(COO)(H){1|O<2>,3|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	126.2410	0.000	1	126.2410	0.000	1	126.2410	0.000	1	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|N<3>,1|O<1>,2|C<4>,3|C<3>,3|H<1>}	O(CC[6,6]O)	123.3133	2.045	3	123.8762	4.056	4	123.8762	4.056	4	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[3x6]H)(OC)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[6,6]2H)(COO)(H){1|O<1>,2|N<3>,3|C<3>,4|H<1>}	O(CC[6,6]O)	125.5650	0.000	1	123.8762	4.056	4	123.8762	4.056	4	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6,6a]2H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6,6]O)	125.8690	0.000	1	125.8690	0.000	1	125.1805	0.948	2	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]H)(OC)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2H)(COO)(H){1|H<1>,2|O<2>,5|C<3>}	O(CC[6,6]O)	124.4920	0.000	1	124.4920	0.000	1	125.1805	0.948	2	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2C)(COO)(H){4|C<3>}	O(CC[6,6]O)	124.3360	0.000	1	124.3360	0.000	1	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	O(CC[6,6]O)	124.6740	0.000	1	124.6740	0.000	1	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(COO)(H){1|O<1>,4|C<3>}	O(CC[6,6]O)	126.2755	0.827	2	126.2755	0.683	2	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]O[6]2H)(COO)(H){4|C<3>}	O(CC[6,6]O)	123.9360	0.000	1	123.9360	0.000	1	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6,6]O)	126.5920	0.000	1	125.5867	0.861	4	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6,6]O)	125.0870	0.000	1	125.5867	0.861	4	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[6,6]O)	124.5610	0.000	1	125.5867	0.861	4	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:1:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H)	O(CC[6,6]O)	C(C[6,6]C[6,6]2H)(OC)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(COO)(H){2|H<1>,3|C<3>}	O(CC[6,6]O)	126.1070	0.000	1	125.5867	0.861	4	125.3160	1.085	9	124.6148	4.343	72	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:2:	3:	C[6,6]-4:O-2:O-1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C-3:	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH)	O(CC[6,6]O)	C(C[6,6]C[4,6,6]C[6,6]O)(OH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(COO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]O)	123.4325	0.704	2	123.4325	0.495	2	123.4325	0.495	2	123.4325	0.495	2	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(COO)2{1|H<1>,4|C<3>}	O(CC[6,6]O)	125.6660	0.068	2	125.6660	0.005	2	126.0486	0.193	7	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]C[6,6]H)(C[6,6]C[3x6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6,6]O)	126.2583	0.477	4	126.2583	0.227	4	126.0486	0.193	7	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)	125.9750	0.000	1	125.9750	0.000	1	126.0486	0.193	7	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-3:N-3:	C-3:	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]N)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(COO)(NCH){2|C<4>,5|H<1>}	O(CC[6,6]O)	122.1690	0.000	1	122.1690	0.000	1	122.1690	0.000	1	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6]C[6]HH)(C[6]N[6]O)(COO){2|C<3>,2|C<4>,5|H<1>}	O(CC[6,6]O)	124.8510	0.158	2	124.8510	0.025	2	124.8510	0.025	2	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,3|H<1>,4|C<4>}	O(CC[6,6]O)	127.1890	0.000	1	127.1890	0.000	1	125.6150	4.955	2	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6]2H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6,6]O)	124.0410	0.000	1	124.0410	0.000	1	125.6150	4.955	2	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO){1|C<3>,2|O<2>,4|C<4>,6|H<1>}	O(CC[6,6]O)	124.8510	0.000	1	124.8510	0.000	1	125.8262	0.647	5	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]C)(C[6,6]C[6]2C)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,2|H<1>,2|O<1>,3|C<4>}	O(CC[6,6]O)	126.0245	0.520	2	126.0245	0.270	2	125.8262	0.647	5	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,3|C<4>,9|H<1>}	O(CC[6,6]O)	126.8640	0.000	1	126.1155	1.121	2	125.8262	0.647	5	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2H)(C[6]C[6]O)(COO){1|C<3>,4|C<4>,8|H<1>}	O(CC[6,6]O)	125.3670	0.000	1	126.1155	1.121	2	125.8262	0.647	5	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(COO){2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]O)	125.6290	0.000	1	125.6290	0.000	1	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CH)(C[6]C[6,6a]HH)(C[6]O[6]O)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6,6]O)	126.0530	0.000	1	126.0530	0.000	1	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,4|H<1>}	O(CC[6,6]O)	125.0410	0.000	1	125.0410	0.000	1	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|Br<1>,1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]O)	124.4200	0.000	1	124.7916	0.155	7	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6,6]O)	124.9635	0.603	2	124.7916	0.155	7	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,4|C<3>}	O(CC[6,6]O)	124.7985	0.350	4	124.7916	0.155	7	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6]HH)(C[6]O[6]O)(COO){1|H<1>,5|C<3>}	O(CC[6,6]O)	124.5060	0.000	1	124.5060	0.000	1	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(C[6]C[6]H)(COO){1|C<3>,4|C<4>,4|H<1>}	O(CC[6,6]O)	125.2135	0.111	2	125.2135	0.012	2	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]HO)(C[6]C[6]H)(COO){1|S<4>,2|C<3>,5|H<1>}	O(CC[6,6]O)	122.6610	0.000	1	122.6610	0.000	1	124.8470	0.633	14	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:3:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:N[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]N[6])(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)(N[6]C[6]C)(COO){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	O(CC[6,6]O)	123.2050	0.000	1	123.2050	0.000	1	123.2050	0.000	1	125.1761	1.272	32	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C-3:	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2Br)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6,6]O)	125.6770	0.000	1	125.6770	0.000	1	125.3115	0.267	2	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[3x6]-4:C-4:C-3:	C-3:	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]2C)(OC)(O)	C[6,6](C[3x6]C[4x6]C[6]H)(C[3x6]C[6,6]2H)(CH3)(COO){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6,6]O)	124.9460	0.000	1	124.9460	0.000	1	125.3115	0.267	2	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6,6a]2H)(C[6,6]C[3x6]HH)(CCCH)(COO){1|H<1>,4|C<3>}	O(CC[6,6]O)	126.3250	0.000	1	126.3250	0.000	1	125.7407	3.512	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[3x6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	O(CC[6,6]O)	123.6440	0.000	1	123.6440	0.000	1	125.7407	3.512	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6,6]-4:C-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6,6]C)(OC)(O)	C[6,6](C[3x6]N[5a,6,6]C[5,6,6]C)(C[6,6]C[3x6]HH)(CH3)(COO){1|N<3>,2|C<3>,2|C<4>}	O(CC[6,6]O)	127.2530	0.000	1	127.2530	0.000	1	125.7407	3.512	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[3x6]C[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(COO){4|C<4>,4|H<1>}	O(CC[6,6]O)	124.5500	0.000	1	124.5500	0.000	1	124.0413	0.459	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){1|O<2>,4|C<4>,4|H<1>}	O(CC[6,6]O)	123.2720	0.000	1	123.7870	0.530	2	124.0413	0.459	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[3x6]C[6]2)(OC)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6]C[6]HH)2(COO){4|C<4>,5|H<1>}	O(CC[6,6]O)	124.3020	0.000	1	123.7870	0.530	2	124.0413	0.459	3	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6,6]C[6]2)(OC)(O)	C[6,6](C[5,6,6]C[5,6,6]N[5,6]O)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,4|C<3>,4|C<4>}	O(CC[6,6]O)	123.7800	0.000	1	123.7800	0.000	1	123.7800	0.000	1	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6]C[6,6]C[6])(OC)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO){1|C<3>,6|C<4>,6|H<1>}	O(CC[6,6]O)	123.5240	0.000	1	123.5240	0.000	1	124.6610	2.586	2	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[5,6]C[6,6]C[6])(OH)(O)	C[6,6](C[5,6]C[5,6]C[5]H)(C[6,6]C[6]2H)(C[6]C[6]HH)(COO){1|O<2>,5|C<4>,7|H<1>}	O(CC[6,6]O)	125.7980	0.000	1	125.7980	0.000	1	124.6610	2.586	2	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,1|O<2>,3|C<4>,8|H<1>}	O(CC[6,6]O)	123.8910	0.000	1	124.7190	0.639	3	124.7425	0.428	4	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6,6]C[6]2O)(C[6]C[6]HH)(COO){1|C<3>,3|C<4>,9|H<1>}	O(CC[6,6]O)	125.1330	0.499	2	124.7190	0.639	3	124.7425	0.428	4	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]2C[6])(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]O)(C[6,6]C[6]O[6]H)(C[6]C[6]HH)(COO){1|C<3>,4|C<4>,6|H<1>}	O(CC[6,6]O)	124.8130	0.000	1	124.8130	0.000	1	124.7425	0.428	4	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]N[6]HH)(COO){1|S<4>,6|C<3>}	O(CC[6,6]O)	124.9000	0.000	1	124.9000	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[5a,6]C[6,6a]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)	124.6880	0.342	3	124.6880	0.117	3	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]CO)(C[6]C[5a,6]CH)(C[6]N[6]HH)(COO){2|C<3>,3|C<4>}	O(CC[6,6]O)	124.7150	0.000	1	124.7150	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)	125.8790	0.793	14	125.8368	0.641	22	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)	125.8912	0.554	4	125.8368	0.641	22	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)	125.6347	1.179	4	125.8368	0.641	22	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]CH)(C[6]N[6]HH)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]O)	124.9760	0.000	1	124.9760	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]HH)2(COO){2|C<4>,5|H<1>}	O(CC[6,6]O)	124.0220	0.000	1	124.0220	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.4860	0.738	2	123.4860	0.545	2	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]HO)(C[6]C[6a]N[6]H)(C[6]N[6]HH)(COO){1|N<2>,2|C<3>,4|C<4>}	O(CC[6,6]O)	124.3398	0.850	6	124.3398	0.723	6	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<5>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.6538	0.573	4	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Cu<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.4330	0.714	4	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Fe<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	124.1660	0.287	2	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Mn<7>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	122.7110	1.450	2	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.8805	1.149	4	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Ni<7>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	122.9370	0.576	2	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]N[6]H)(C[6]N[6]HH)(COO){1|Zn<6>,1|N<3>,2|C<3>,4|C<4>}	O(CC[6,6]O)	123.9380	0.231	2	123.5687	0.673	20	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]2H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)	124.1684	0.704	5	124.1684	0.495	5	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6a]O[6]H)(C[6]O[6]HH)(COO){6|C<3>}	O(CC[6,6]O)	123.8290	0.000	1	123.8290	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6,6a]C[6]O)(C[6]C[4x6]HH)(C[6]N[6]HH)(COO){1|H<1>,1|S<4>,3|C<3>,3|C<4>}	O(CC[6,6]O)	127.1260	0.000	1	127.1260	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6,6]O)	126.1970	0.000	1	126.5513	0.615	3	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){1|N<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)	126.0070	0.000	1	126.5513	0.615	3	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(COO){2|C<4>,8|H<1>}	O(CC[6,6]O)	127.4500	0.000	1	126.5513	0.615	3	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6,6]C[6]2O)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,7|H<1>}	O(CC[6,6]O)	126.1650	0.000	1	126.1650	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	O(CC[6,6]O)	124.3895	1.025	2	123.6642	6.487	6	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,2|C<4>,6|H<1>}	O(CC[6,6]O)	123.3390	0.000	1	123.6642	6.487	6	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){1|C<3>,3|C<4>,5|H<1>}	O(CC[6,6]O)	118.9040	0.000	1	123.6642	6.487	6	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(COO){4|C<4>,6|H<1>}	O(CC[6,6]O)	125.4815	0.981	2	123.6642	6.487	6	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OH)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6]C[6]HH)2(COO){3|C<3>,6|H<1>}	O(CC[6,6]O)	123.8590	0.000	1	123.8590	0.000	1	124.6524	2.055	75	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]N[6,6a]C[6a]H)(C[6,6]C[6,6a]2H)(C[6]O[6]HH)(COO){7|C<3>}	O(CC[6,6]O)	124.1130	0.000	1	124.1130	0.000	1	124.1130	0.000	1	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:2:1:	4:4:4:3:	3:	C[6,6]-4:O-2:O-1:	C[6]-4:C[6]-4:C[6,6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO)	O(CC[6,6]O)	C(C[6,6]C[6,6]C[6]2)(OC)(O)	C[6,6](C[6]C[6,6a]HH)2(C[6,6]C[6]2C)(COO){4|C<3>,4|H<1>}	O(CC[6,6]O)	125.8490	0.314	2	125.8490	0.099	2	125.8490	0.099	2	124.6966	1.887	93	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	3:3:4:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-3:C[6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]O)(C[6]C[6]CC)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[5,6]O)(C[6]C[6]CC)(CC[6a]O){1|C<3>,1|H<1>,5|C<4>}	O(CC[6,6]C[6a])	121.1503	1.307	3	121.1503	1.709	3	121.1503	1.709	3	121.1503	1.709	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	3:4:3:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,4|C<4>}	O(CC[6,6]C[6a])	120.9605	0.243	2	120.9605	0.059	2	120.0635	1.270	4	120.0635	1.270	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	3:4:3:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]HH)(C[6]C[6]O)(CC[6a]O){2|C<3>,3|C<4>}	O(CC[6,6]C[6a])	119.6830	0.000	1	119.6830	0.000	1	120.0635	1.270	4	120.0635	1.270	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	3:4:3:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]O[6])(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){1|C<3>,1|H<1>,1|O<2>,4|C<4>}	O(CC[6,6]C[6a])	118.6500	0.000	1	118.6500	0.000	1	120.0635	1.270	4	120.0635	1.270	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	3:4:4:3:	3:	C[6,6]-4:N-3:O-1:	C[6,6]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO)	O(CC[6,6]N)	C(C[6,6]C[6,6]C[6]2)(NCH)(O)	C[6,6](C[6,6]C[6]2)(C[6]C[6]CC)(C[6]C[6]HH)(CNO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	O(CC[6,6]N)	120.4780	0.000	1	120.4780	0.000	1	120.4780	0.000	1	120.4780	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:3:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:N[3x6]-3:C-3:H-1:	C-3:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(O)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]O)(H){2|C<4>,5|H<1>}	O(CC[6,6]C[6a])	120.4880	0.000	1	120.4880	0.000	1	120.4880	0.000	1	120.4880	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:3:3:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]O)2(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]CC)(C[6]C[6]O)2(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	O(CC[6,6]C[6a])	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	119.7270	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:3:3:4:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-3:C-3:C-4:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]O)(CH3)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]O)(CC[6a]O)(CH3){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	O(CC[6,6]C[6a])	120.1200	0.000	1	120.1200	0.000	1	120.1200	0.000	1	120.1200	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:3:4:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[5,3x6]-4:C[6,6]-3:C-4:C-3:	C-3:	C(C[6,6]C[5,3x6]C[6,6]C)(C[6a]C[6a]2)(O)	C[6,6](C[5,3x6]C[5,6,6]2O)(C[6,6]C[3x6]O)(CC[5]HH)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[5,3x6]C[6,6]C)(C[6a]C[6a]2)(O)	C[6,6](C[5,3x6]C[5,6,6]2O)(C[6,6]C[3x6]O)(CC[5]HH)(CC[6a]O){1|C<3>,6|C<4>}	O(CC[6,6]C[6a])	118.8610	0.000	1	118.8610	0.000	1	118.8610	0.000	1	118.8610	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[4,5,3x6]C[6,6]H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6,6]C[6a])	121.7633	0.522	3	121.7633	0.273	3	122.0144	0.204	7	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CC[6a]O)(H){2|C<4>,5|H<1>}	O(CC[6,6]C[6a])	122.4760	0.000	1	122.4760	0.000	1	122.0144	0.204	7	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CC[6a]O)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]C[6a])	122.1685	0.480	2	122.1685	0.231	2	122.0144	0.204	7	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]C[6]O[6])(C[6,6]C[6,6a]C[6]H)(CC[6a]O)(H){3|C<3>,3|C<4>,3|H<1>}	O(CC[6,6]C[6a])	121.9980	0.000	1	121.9980	0.000	1	122.0144	0.204	7	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[5,3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[5,3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,3x6]C[5,6,6]C[6,6]C[5])(C[6,6]C[3x6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,6|H<1>}	O(CC[6,6]C[6a])	119.7430	0.000	1	119.7430	0.000	1	119.7430	0.000	1	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,3x6]C[6a]C[5])(C[3x6]C[6,6]O[6,6]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,8|C<3>}	O(CC[6,6]C[6a])	120.0670	0.000	1	120.0670	0.000	1	119.9515	0.027	2	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[5,6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[5,6,6]C[3x6]H)(C[6a]C[6a]2)(O)	C[6,6](C[5,6,6]C[5,6a]C[3x6]C[5])(C[3x6]C[3x6]C[6,6]H)(CC[6a]O)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>,3|N<3>}	O(CC[6,6]C[6a])	119.8360	0.000	1	119.8360	0.000	1	119.9515	0.027	2	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,3x6]CH)(C[3x6]C[6,6]2H)(CC[6a]O)(H){1|O<1>,2|H<1>,3|C<4>}	O(CC[6,6]C[6a])	119.8100	0.000	1	119.8100	0.000	1	119.8100	0.000	1	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6a]C[6]C)(C[6,6]C[6,6a]O[6]H)(CC[6a]O)(H){1|O<1>,4|C<3>}	O(CC[6,6]C[6a])	120.0650	0.000	1	120.0650	0.000	1	120.0650	0.000	1	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H)	O(CC[6,6]N)	C(C[6,6]C[3x6]C[6,6]H)(NCH)(O)	C[6,6](C[3x6]C[6,6]2N)(C[6,6]C[3x6]HH)(CNO)(H){2|C<4>,5|H<1>}	O(CC[6,6]N)	122.4003	0.558	3	122.4003	0.311	3	122.4003	0.311	3	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:N-3:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H)	O(CC[6,6]N)	C(C[6,6]C[3x6]C[6,6]H)(NC[6a]C)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2C)(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(CC[6,6]N)	118.3470	0.000	1	118.3470	0.000	1	118.3470	0.000	1	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:1:	3:	C[6,6]-4:N[5]-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H)	O(CC[6,6]N[5])	C(C[6,6]C[3x6]C[6,6]H)(N[5]C[5]2)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]CH)(CN[5]O)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]N[5])	122.9590	0.000	1	122.9590	0.000	1	122.9590	0.000	1	121.3017	1.897	17	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:2:	3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:O-2:	C-3:	C(C[6,6]C[3x6]2O)(NCC)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH)	O(CC[6,6]N)	C(C[6,6]C[3x6]2O)(NCC)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(OH){2|C<4>,8|H<1>}	O(CC[6,6]N)	119.1950	0.000	1	119.1950	0.000	1	119.1950	0.000	1	119.1950	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CC[6a]O){2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]C[6a])	121.2920	0.000	1	121.2920	0.000	1	121.2920	0.000	1	122.0261	3.421	14	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:3:	3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C-3:	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	O(CC[6,6]N)	C(C[6,6]C[3x6]2N)(NCH)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	O(CC[6,6]N)	121.7922	2.253	4	121.7922	5.076	4	122.3377	3.068	12	122.0261	3.421	14	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:3:	3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:N-3:	C-3:	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH)	O(CC[6,6]N)	C(C[6,6]C[3x6]2N)(NC[6,6]H)(O)	C[6,6](C[3x6]C[6,6]2H)2(CNO)(NCH){2|C<4>,8|H<1>}	O(CC[6,6]N)	122.6105	1.546	8	122.6105	2.390	8	122.3377	3.068	12	122.0261	3.421	14	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:3:	3:	C[6,6]-4:N-3:O-1:	C[3x6]-4:C[6,6]-4:C-3:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO)	O(CC[6,6]N)	C(C[6,6]C[3x6]C[6,6]C)(NC[6a]H)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]CH)(CNO)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6,6]N)	119.0210	0.000	1	119.0210	0.000	1	119.0210	0.000	1	122.0261	3.421	14	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:4:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C-3:	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	O(CC[6,6]C[6a])	122.2900	0.851	2	122.2900	0.725	2	123.0277	1.995	3	122.7222	1.667	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:4:	3:	C[6,6]-4:C[6a]-3:O-1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C-3:	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN)	O(CC[6,6]C[6a])	C(C[6,6]C[3x6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN){2|C<4>,8|H<1>}	O(CC[6,6]C[6a])	124.5030	0.000	1	124.5030	0.000	1	123.0277	1.995	3	122.7222	1.667	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:4:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C-3:	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CCHH){2|C<4>,8|H<1>}	O(CC[6,6]C[6a])	121.6725	0.681	2	121.6725	0.464	2	122.4167	1.893	3	122.7222	1.667	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:3:4:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-4:C-3:C-4:	C-3:	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CH3)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]2C)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6]2H)2(CC[6a]O)(CH3){2|C<4>,8|H<1>}	O(CC[6,6]C[6a])	123.9050	0.000	1	123.9050	0.000	1	122.4167	1.893	3	122.7222	1.667	6	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:4:3:	3:	C[6,6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O)	O(CC[6,6]C[6a])	C(C[6,6]C[6,6]C[6]2)(C[6a]C[6a]2)(O)	C[6,6](C[6,6]C[6,6]HH)(C[6]C[6]HH)(C[6]N[6]HH)(CC[6a]O){1|H<1>,2|C<3>,3|C<4>}	O(CC[6,6]C[6a])	120.8690	1.390	2	120.8690	1.933	2	120.8690	1.933	2	120.8630	0.966	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:3:1:	4:4:4:3:	3:	C[6,6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO)	O(CC[6,6]N)	C(C[6,6]C[6,6]C[6]2)(NC[6a]H)(O)	C[6,6](C[6,6]C[6,6]OO)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6,6]N)	120.8510	0.000	1	120.8510	0.000	1	120.8510	0.000	1	120.8630	0.966	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	3:3:4:3:	3:	C[6,6]-4:C-4:O-1:	C[5,6]-3:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C[6,6](C[5,6]C[5,6]O[5])(C[6,6]C[6,6]O)(C[6]C[6]CC)(CCO)	O(CC[6,6]C)	C(C[6,6]C[5,6]C[6,6]C[6])(CCCH)(O)	C[6,6](C[5,6]C[5,6]O[5])(C[6,6]C[6,6]O)(C[6]C[6]CC)(CCO){1|C<3>,1|H<1>,5|C<4>}	O(CC[6,6]C)	121.4480	0.183	3	121.4480	0.033	3	121.4480	0.033	3	121.4480	0.033	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	3:4:3:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[5,6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	O(CC[6,6]C)	122.4050	0.782	2	122.4050	0.612	2	122.3545	0.207	4	122.3545	0.207	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	3:4:3:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCCH)(O)	C[6,6](C[6,6]C[6,6]O)(C[6]C[6]CC)(C[6]C[6]O)(CCO){1|C<3>,1|H<1>,4|C<4>}	O(CC[6,6]C)	122.3040	0.000	2	122.3040	0.000	2	122.3545	0.207	4	122.3545	0.207	4	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:3:4:3:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-3:C-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]O)(CCHH)(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]C)(CCHH)(O)	C[6,6](C[3x6]C[6,6]2C)(C[6,6]C[4x6]O)(CCHH)(CCO){3|H<1>,4|C<4>}	O(CC[6,6]C)	119.0710	0.000	2	119.0710	0.000	2	119.0710	0.000	2	119.6660	1.062	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:3:4:3:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-3:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]C[6])(CH3)(O)	C[6,6](C[3x6]C[5,5,6,6]C[6,6]C)(C[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(CCO){4|C<3>,4|C<4>,4|H<1>}	O(CC[6,6]C)	120.8560	0.000	1	120.8560	0.000	1	120.8560	0.000	1	119.6660	1.062	3	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:2:3:	3:	C[6,6]-4:C-4:O-1:	C[5,6]-4:C[6,6]-4:O[6]-2:C-3:	C-3:	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(O[6]C[6])(CCO)	O(CC[6,6]C)	C(C[6,6]C[5,6]C[6,6]O[6])(CH3)(O)	C[6,6](C[5,6]C[5,6]O[5]H)(C[6,6]C[6]2C)(O[6]C[6])(CCO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]C)	121.8265	0.019	2	121.8265	0.000	2	121.8265	0.000	2	121.8265	0.000	2	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|C<3>,1|H<1>,1|O<2>,3|C<4>}	O(CC[6,6]C)	120.6680	0.000	1	121.0530	0.296	2	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[5,6,6]C[6,6]O)(C[6,6]C[5x6]HH)(CCO)(H){1|O<2>,3|C<4>,3|H<1>}	O(CC[6,6]C)	121.4380	0.000	1	121.0530	0.296	2	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]2H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|C<4>,4|H<1>}	O(CC[6,6]C)	122.9920	0.000	1	122.9920	0.000	1	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6,6]C)	122.5930	0.000	1	122.6597	0.592	3	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6,6]C)	123.4600	0.000	1	122.6597	0.592	3	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[3x6]C[6,6]N[6,6]H)(C[6,6]C[3x6]HH)(CCO)(H){2|C<3>,3|C<4>}	O(CC[6,6]C)	121.9260	0.000	1	122.6597	0.592	3	122.1795	1.074	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[4x6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[4x6]C[6,6]H)(CH3)(O)	C[6,6](C[4x6]C[3x6]C[6,6]C[6])(C[6,6]C[3x6]HH)(CCO)(H){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	O(CC[6,6]C)	122.5710	0.000	1	122.5710	0.000	1	122.5710	0.000	1	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H){1|O<1>,3|C<4>}	O(CC[6,6]C)	122.8310	0.000	1	122.6492	0.049	6	122.6492	0.049	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[5,6,6]-4:C[5,6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[5,6,6]2H)(CH3)(O)	C[6,6](C[5,6,6]C[5,6]O[5,6]C)(C[5,6,6]O[5,6]2C)(CCO)(H){1|O<2>,3|C<4>}	O(CC[6,6]C)	122.6128	0.227	5	122.6492	0.049	6	122.6492	0.049	6	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[3x6]-4:C-3:H-1:	C-3:	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6,6]H)(CH3)(O)	C[6,6](C[6,6]C[3x6]C[6a]H)(C[3x6]C[6,6]2O)(CCO)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6,6]C)	119.9500	1.451	2	119.9500	2.105	2	119.9500	2.105	2	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]C[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){3|C<3>,3|H<1>}	O(CC[6,6]C)	121.5965	1.768	2	121.5965	3.128	2	121.9964	1.144	5	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6,6a]N[6]H)(C[6,6]N[6]O[6]C)(CCO)(H){2|H<1>,3|C<3>}	O(CC[6,6]C)	122.2600	0.000	1	122.2600	0.000	1	121.9964	1.144	5	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:1:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H)	O(CC[6,6]C)	C(C[6,6]C[6,6]2H)(CH3)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6,6]C[6]2H)(CCO)(H){2|C<3>,6|H<1>}	O(CC[6,6]C)	122.2645	0.957	2	122.2645	0.915	2	121.9964	1.144	5	122.0713	1.245	20	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:2:	3:	C[6,6]-4:C-4:O-1:	C[4,6,6]-4:C[6,6]-4:C-3:O-2:	C-3:	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HO)(CCO)(OH)	O(CC[6,6]C)	C(C[6,6]C[4,6,6]C[6,6]O)(CC[6,6]HH)(O)	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HO)(CCO)(OH){3|C<4>,4|H<1>}	O(CC[6,6]C)	118.3520	0.000	1	118.3520	0.000	1	118.3520	0.000	1	118.3520	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:3:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[5,6]C[6]H)(C[6]C[6]CH)(C[6]C[6]O)(CCO){2|O<2>,3|C<3>,3|H<1>}	O(CC[6,6]C)	121.7990	0.000	1	121.7990	0.000	1	121.7990	0.000	1	121.7990	0.000	1	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6,6]C)	120.0925	0.623	2	120.1713	0.213	3	120.1713	0.213	3	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[3x6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO)	O(CC[6,6]C)	C(C[6,6]C[3x6]C[6]2)(CH3)(O)	C[6,6](C[3x6]C[5a,6,6]N[6,6]H)(C[6]C[6]HH)2(CCO){1|C<3>,1|N<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6,6]C)	120.3290	0.000	1	120.1713	0.213	3	120.1713	0.213	3	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]2C[6])(CH3)(O)	C[6,6](C[6,6]C[6,6,6a]O[6]H)(C[6,6]C[6]O[6]O)(C[6]C[6]HH)(CCO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6,6]C)	118.7420	0.000	1	118.7420	0.000	1	118.7420	0.000	1	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CCHH)(O)	C[6,6](C[6,6]C[6]N[6]H)(C[6]C[6]CH)(C[6]C[6]HH)(CCO){3|C<4>,6|H<1>}	O(CC[6,6]C)	118.2530	0.000	1	118.2530	0.000	1	120.6680	1.871	5	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6,6]C[3,6]C[6]H)(C[6]C[6]HH)2(CCO){5|C<4>,5|H<1>}	O(CC[6,6]C)	121.2717	0.254	4	121.2717	0.064	4	120.6680	1.871	5	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6,6]	O	4:4:1:	4:4:4:3:	3:	C[6,6]-4:C-4:O-1:	C[6]-4:C[6,6]-4:C[6]-4:C-3:	C-3:	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO)	O(CC[6,6]C)	C(C[6,6]C[6,6]C[6]2)(CH3)(O)	C[6,6](C[6]C[6,6a]HO)(C[6,6]C[6]2H)(C[6]C[6]HH)(CCO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6,6]C)	122.1450	0.596	4	122.1450	0.356	4	122.1450	0.356	4	120.8597	1.806	13	123.5531	6.327	432	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	2:2:3:4:	3:	C[6a]-3:C[6]-4:O-1:	S[6]-2:S[6]-2:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]S[6]2C)(O)	C[6](S[6]C[6])2(CC[6a]O)(CH3)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]S[6]2C)(O)	C[6](S[6]C[6])2(CC[6a]O)(CH3){1|C<4>,4|H<1>}	O(CC[6a]C[6])	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	120.7640	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]C)(C[6]C[6]C)(CC[6a]O)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C[6])	120.3270	0.000	1	120.3270	0.000	1	119.2125	2.484	2	119.2125	2.484	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	3:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]C)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]C)2(CC[6a]O)(H){1|C<3>,1|C<4>,1|O<2>}	O(CC[6a]C[6])	118.0980	0.000	1	118.0980	0.000	1	119.2125	2.484	2	119.2125	2.484	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]C[6])	121.1420	0.000	1	121.1420	0.000	1	119.9795	2.703	2	121.0100	4.537	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	3:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6a]C[6])	118.8170	0.000	1	118.8170	0.000	1	119.9795	2.703	2	121.0100	4.537	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	3:4:3:1:	3:	N[5]-3:C[6]-4:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(N[5]C[5,5,6]S[5])(C[6]C[6]N[6]H)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(CN[5]O)(H){3|C<3>,3|H<1>}	O(CC[6]N[5])	123.0710	0.000	1	123.0710	0.000	1	123.0710	0.000	1	121.0100	4.537	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]N[5,6]S)(CC[6a]O)(H){1|C<4>,1|O<2>,3|C<3>}	O(CC[6a]C[6])	121.2020	0.000	1	121.2020	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]CC)(C[6]O[6]O)(CC[6a]O)(H){2|C<3>}	O(CC[6a]C[6])	116.6610	0.000	1	116.6610	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,4|C<3>}	O(CC[6a]C[6])	119.2650	1.935	2	119.2650	3.743	2	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[6])	120.1720	0.000	1	120.1720	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CC[6a]O)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6a]C[6])	119.8790	0.000	1	119.8790	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6])(CC[6a]O)(H){2|H<1>,5|C<3>}	O(CC[6a]C[6])	119.3600	0.000	1	119.3600	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CC[6a]O)(H){3|C<3>,3|H<1>}	O(CC[6a]C[6])	118.8020	0.000	1	118.8020	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]S)(CC[6a]O)(H){2|H<1>,4|C<3>}	O(CC[6a]C[6])	119.5160	0.000	1	119.5160	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]C[6])	118.4660	0.000	1	118.4660	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[6a]O)(H){5|C<3>}	O(CC[6a]C[6])	120.8430	0.000	1	120.8430	0.000	1	119.4028	1.868	11	119.4028	1.868	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:4:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(CC[6a]O)(CCHH){4|C<3>}	O(CC[6a]C[6])	120.4240	0.000	1	120.4240	0.000	1	119.8885	0.574	2	119.8885	0.574	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:3:3:4:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CC[6a]O)(CCHH){1|C<4>,2|H<1>}	O(CC[6a]C[6])	119.3530	0.000	1	119.3530	0.000	1	119.8885	0.574	2	119.8885	0.574	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5,6]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H)	O(CC[5,6]C[6])	C(C[5,6]C[5,5,6]C[5,6])(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[5,6]O)(H){2|C<4>,3|H<1>}	O(CC[5,6]C[6])	123.3810	0.000	1	123.3810	0.000	1	123.3810	0.000	1	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[5a]C[5a,6]O[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	O(CC[5a]C[6])	121.2570	0.000	1	121.2570	0.000	1	120.5139	0.883	11	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[5a]C[5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5a]O)(H){1|C<4>,4|H<1>}	O(CC[5a]C[6])	121.5950	0.000	1	121.5950	0.000	1	120.5139	0.883	11	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[5a]C[6])	119.4255	0.103	2	119.4255	0.011	2	120.5139	0.883	11	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CC[5a]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[5a]C[6])	121.9670	0.000	1	121.9670	0.000	1	120.5139	0.883	11	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[5a]O)(H){2|H<1>,3|C<3>}	O(CC[5a]C[6])	120.3305	0.695	6	120.3305	0.483	6	120.5139	0.883	11	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]CO)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	O(CC[6a]C[6])	122.5030	0.000	1	122.5030	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5,6]HH)2(CC[6a]O)(H){1|H<1>,4|C<4>}	O(CC[6a]C[6])	121.0640	0.000	1	121.0640	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[5a]S[6]C)(C[6]C[6,6a]HO)(CC[6a]O)(H){4|C<3>}	O(CC[6a]C[6])	119.1970	0.339	2	119.1970	0.115	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CC[6a]O)(H){2|C<4>,3|H<1>}	O(CC[6a]C[6])	119.9900	0.000	1	119.9900	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]O)(H){2|C<3>,3|C<4>}	O(CC[6a]C[6])	120.1930	0.000	1	120.1930	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(CC[6a]O)(H){1|O<1>,2|C<3>}	O(CC[6a]C[6])	119.3720	0.000	1	119.3720	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,4|H<1>}	O(CC[6a]C[6])	121.2970	0.000	1	121.2970	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6a]C[6])	120.3240	0.000	1	120.6525	0.216	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)2(CC[6a]O)(H){1|H<1>,3|C<3>}	O(CC[6a]C[6])	120.9810	0.000	1	120.6525	0.216	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(H){1|C<4>,4|H<1>}	O(CC[6a]C[6])	120.1980	0.314	11	120.1980	0.099	11	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6a]C[6]O)(CC[6a]O)(H){3|H<1>,5|C<3>}	O(CC[6a]C[6])	120.2270	0.754	2	120.2270	0.568	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6a]C[6])	119.0990	0.000	1	119.0990	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,2|C<2>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	117.5220	0.902	3	118.0664	1.018	7	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	O(CC[6a]C[6])	118.4748	0.988	4	118.0664	1.018	7	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	O(CC[6a]C[6])	119.1142	1.192	4	119.2288	1.130	5	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){3|H<1>,5|C<3>}	O(CC[6a]C[6])	119.6870	0.000	1	119.2288	1.130	5	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[5,6]HH)(CC[6a]O)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.9310	0.000	1	119.9310	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]O)(H){1|O<1>,4|C<3>}	O(CC[6a]C[6])	119.2520	0.212	2	119.2520	0.045	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){3|C<3>,3|H<1>}	O(CC[6a]C[6])	120.3430	0.000	1	120.3430	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6a]C[6])	118.4940	0.000	1	118.4940	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(CC[6a]O)(H){2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.4280	0.375	2	119.4280	0.140	2	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6]CC)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6a]C[6])	121.8830	0.000	1	121.8830	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2H)(O)	C[6](C[6]N[5,6]HH)(C[6]C[6]HH)(CC[6a]O)(H){3|C<3>}	O(CC[6a]C[6])	117.7490	0.000	1	117.7490	0.000	1	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(CC[6a]O)(H){1|C<4>,1|N<2>,3|H<1>,4|C<3>}	O(CC[6a]C[6])	121.6275	1.030	4	121.6275	1.060	4	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6a]C[6a]N[6a])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]C[6]H)2(CC[6a]O)(H){1|C<4>,3|H<1>,5|C<3>}	O(CC[6a]C[6])	122.3922	0.432	4	122.3922	0.187	4	120.0056	2.016	53	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	N[5]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(N[5]C[5,6]O[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,4|H<1>}	O(CC[6]N[5])	124.0290	0.000	1	124.0290	0.000	1	122.0595	7.758	2	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	N[5]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	O(CC[6]N[5])	C(N[5]C[5,6a]C[5])(C[6]C[6]2H)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	O(CC[6]N[5])	120.0900	0.000	1	120.0900	0.000	1	122.0595	7.758	2	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:1:	3:	N[5a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CN[5a]O)(H)	O(CN[5a]C[6])	C(N[5a]C[5a,5a]2)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CN[5a]O)(H){1|C<4>,4|H<1>}	O(CN[5a]C[6])	123.8790	0.000	1	123.8790	0.000	1	123.8790	0.000	1	120.2548	2.312	68	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CN){1|O<2>,2|C<4>,2|H<1>}	O(CC[6a]C[6])	117.8850	0.000	1	117.8850	0.000	1	116.7050	1.643	3	116.7050	1.643	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5a,6]HO)(CC[6a]O)(CN){1|H<1>,5|C<3>}	O(CC[6a]C[6])	116.8890	0.000	1	116.8890	0.000	1	116.7050	1.643	3	116.7050	1.643	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:2:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6a]N[6]H)2(CC[6a]O)(CN){1|H<1>,5|C<3>}	O(CC[6a]C[6])	115.3410	0.000	1	115.3410	0.000	1	116.7050	1.643	3	116.7050	1.643	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CC[6a]O)(CCH){1|C<2>,2|C<4>,2|H<1>}	O(CC[6a]C[6])	118.5490	0.000	1	118.5490	0.000	1	119.7217	1.670	3	119.7217	1.670	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]C[6])	119.5090	0.000	1	120.3080	1.277	2	119.7217	1.670	3	119.7217	1.670	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:3:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(CC[6a]O)(CCH){2|C<4>,3|H<1>}	O(CC[6a]C[6])	121.1070	0.000	1	120.3080	1.277	2	119.7217	1.670	3	119.7217	1.670	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:4:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CC[6a]O)(CH3){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]C[6])	120.1220	0.000	1	120.1220	0.000	1	120.4413	0.785	3	120.4413	0.785	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:4:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]C[6a]O)(C[6]C[6]HH)(CC[6a]O)(CH3){5|C<3>}	O(CC[6a]C[6])	121.4430	0.000	1	121.4430	0.000	1	120.4413	0.785	3	120.4413	0.785	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:3:4:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(CH3)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)2(CC[6a]O)(CH3){1|C<4>,4|H<1>}	O(CC[6a]C[6])	119.7590	0.000	1	119.7590	0.000	1	120.4413	0.785	3	120.4413	0.785	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	3:4:1:	4:4:4:3:	3:	C[6a]-3:C[6]-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O)	O(CC[6a]C[6])	C(C[6a]C[6a]2)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[6a]HH)(CC[6a]O){1|O<1>,2|C<3>}	O(CC[6a]C[6])	118.3220	0.608	2	118.3220	0.370	2	118.3220	0.370	2	118.3220	0.370	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:3:3:3:	3:	C[6]-4:H-1:O-1:	C[6a]-3:C[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]C)(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]C)(C[6]C[6]O)(CHO){2|C<4>,2|H<1>,4|C<3>}	O(CC[6]H)	126.7235	0.787	2	126.7235	0.619	2	126.7235	0.619	2	126.7235	0.619	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:3:4:3:	3:	C[6]-4:H-1:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]2C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CHO)	O(CC[6]H)	C(C[6]C[6,6a]2C[6])(H)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CHO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]H)	125.8042	0.282	5	125.8042	0.079	5	125.8042	0.079	5	125.9283	0.156	6	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:3:4:3:	3:	C[6]-4:H-1:O-1:	C[6a]-3:C[6]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO)	O(CC[6]H)	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[5,6a]C[6a])(C[6]C[5,6]O)(C[6]C[6]CC)(CHO){1|O<1>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6]H)	126.5490	0.000	1	126.5490	0.000	1	126.5490	0.000	1	125.9283	0.156	6	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:4:3:3:	3:	C[6]-4:H-1:O-1:	C[6a]-3:C[3,6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[3,6]C[6a]C[6])(H)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6]C[6]O)(CHO)	O(CC[6]H)	C(C[6]C[3,6]C[6a]C[6])(H)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[3,6]C[3,6]C[3]C)(C[6]C[6]O)(CHO){3|C<3>,3|C<4>,4|H<1>}	O(CC[6]H)	125.8700	0.000	1	125.8700	0.000	1	125.8700	0.000	1	124.9085	1.849	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:4:3:3:	3:	C[6]-4:H-1:O-1:	C[6a]-3:C[6]-4:N[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]N[6])(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]N[6]C)(CHO)	O(CC[6]H)	C(C[6]C[6a]C[6]N[6])(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]N[6]C)(CHO){1|C<4>,3|C<3>,4|H<1>}	O(CC[6]H)	123.9470	0.000	1	123.9470	0.000	1	123.9470	0.000	1	124.9085	1.849	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHO)	O(CC[6]H)	C(C[6]C[6a]C[6]2)(H)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6]H)	125.3600	0.000	1	125.3600	0.000	1	125.3600	0.000	1	118.7790	11.508	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){2|C<4>,2|H<1>}	O(CC[6]O)	119.0840	0.694	2	119.0840	0.482	2	119.0840	0.482	2	118.7790	11.508	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	3:4:4:3:	3:	C[6]-4:O-1:O-1:	N[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(O)2	C[6](N[6]C[6,6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(O)2	C[6](N[6]C[6,6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	O(CC[6]O)	116.9813	2.012	4	116.9813	4.048	4	116.9813	4.048	4	118.7790	11.508	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:2:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:S[6]-2:S[6]-2:C-3:	C-3:	C(C[6]C[6]S[6]2)(H)(O)	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO)	O(CC[6]H)	C(C[6]C[6]S[6]2)(H)(O)	C[6](C[6]S[6]2H)(S[6]C[6])2(CHO){3|C<4>,4|H<1>}	O(CC[6]H)	125.4630	0.444	2	125.4630	0.197	2	125.4630	0.197	2	125.4630	0.197	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(H)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H)	O(CC[6]H)	C(C[6]C[6]O[6]H)(H)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CHO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]H)	112.8460	0.000	1	112.8460	0.000	1	112.8460	0.000	1	116.4110	6.811	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|F<1>,1|O<2>,2|H<1>}	O(CC[6]O)	117.2565	4.553	2	117.0052	5.208	6	117.0052	5.208	6	116.4110	6.811	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(O)2	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	116.8795	1.306	4	117.0052	5.208	6	117.0052	5.208	6	116.4110	6.811	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(CHO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]H)	124.6490	0.000	1	124.6490	0.000	1	123.8173	0.527	4	120.6643	15.046	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO)	O(CC[6]H)	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CCCH)(CHO){1|C<4>,2|H<1>}	O(CC[6]H)	123.6760	0.000	1	123.6760	0.000	1	123.8173	0.527	4	120.6643	15.046	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO)	O(CC[6]H)	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO){1|O<2>,2|C<4>}	O(CC[6]H)	123.4720	0.793	2	123.4720	0.629	2	123.8173	0.527	4	120.6643	15.046	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:N[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(O)2	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(O)2	C[6](C[6]C[6]HO)(N[6]C[6,6])(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	O(CC[6]O)	116.7000	4.187	2	116.7000	17.535	2	116.7000	17.535	2	120.6643	15.046	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:2:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(O)2	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(O)2	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	118.3225	2.012	2	118.3225	4.047	2	118.3225	4.047	2	120.6643	15.046	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:3:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]H)	123.4650	1.022	2	123.5192	0.699	4	123.5192	0.699	4	119.0068	11.548	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:3:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(CHO)(H){3|C<4>,4|H<1>}	O(CC[6]H)	123.5735	1.020	2	123.5192	0.699	4	123.5192	0.699	4	119.0068	11.548	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:3:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){1|C<4>,3|H<1>}	O(CC[6]O)	118.0433	0.892	4	118.0433	0.795	4	118.0433	0.795	4	119.0068	11.548	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:3:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>}	O(CC[6]O)	116.6408	2.319	6	116.6408	5.378	6	116.6408	5.378	6	119.0068	11.548	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:2:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C-4:O[6]-2:C-3:	C-3:	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO)	O(CC[6]H)	C(C[6]C[6]O[6]C)(H)(O)	C[6](C[6]O[6]HH)(CC[6a]HH)(O[6]C[6])(CHO){1|O<2>,2|C<4>}	O(CC[6]H)	123.5035	0.842	2	123.5035	0.709	2	123.5035	0.709	2	123.5035	0.709	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[4x6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6,6]HH)(CHO)(H){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	O(CC[6]H)	125.3235	0.467	2	125.3235	0.218	2	125.0740	0.296	3	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[4x6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[4x6]C[6]H)(H)(O)	C[6](C[4x6]C[3x6]C[6,6]2)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|O<1>,3|C<4>,4|H<1>}	O(CC[6]H)	124.5750	0.000	1	124.5750	0.000	1	125.0740	0.296	3	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[5,6,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6,6]C[5,6]H)(H)(O)	C[6](C[5,6,6]C[5,6]2O[5,6])(C[5,6]C[5,6]O[5]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[5,6,6]C[5,6]H)(H)(O)	C[6](C[5,6,6]C[5,6]2O[5,6])(C[5,6]C[5,6]O[5]H)(CHO)(H){1|O<2>,3|H<1>,6|C<4>}	O(CC[6]H)	124.2150	0.000	1	124.2150	0.000	1	124.2150	0.000	1	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6a]C[6]H)(CHO)(H){2|C<4>,3|H<1>,4|C<3>}	O(CC[6]H)	124.8730	0.000	1	124.8730	0.000	1	125.2675	0.311	2	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[5,6]C[6]H)(H)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	O(CC[6]H)	125.6620	0.000	1	125.6620	0.000	1	125.2675	0.311	2	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|N<3>,3|C<3>,4|H<1>}	O(CC[6]H)	124.6600	0.000	1	124.6600	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]2)(C[6]C[6]CC)(CHO)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]H)	127.6100	0.000	1	127.6100	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CO)(CHO)(H){3|C<4>,5|H<1>}	O(CC[6]H)	124.6730	0.000	1	124.6730	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]CH)(CHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]H)	124.8280	0.000	1	124.8280	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(CHO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]H)	124.5770	0.000	1	124.5770	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<3>,1|H<1>,5|C<4>}	O(CC[6]H)	123.4700	0.000	1	123.4700	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]H)	125.5450	2.028	4	125.5450	4.113	4	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6a]C[6]H)(CHO)(H){1|N<3>,2|C<3>,3|C<4>,4|H<1>}	O(CC[6]H)	123.6560	0.000	1	123.6560	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6]O[6]H)(C[6]C[5,6]C[6a]H)(CHO)(H){1|C<4>,1|H<1>,6|C<3>}	O(CC[6]H)	124.0570	0.000	1	124.0570	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6,6]C[6]H)(H)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CHO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]H)	125.4560	0.000	1	125.4560	0.000	1	125.0128	2.168	13	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]H)	128.3180	0.000	1	128.3180	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CHO)(H){2|H<1>,6|C<3>}	O(CC[6]H)	125.3035	0.134	2	125.3035	0.018	2	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CC)(CHO)(H){3|C<3>,3|H<1>}	O(CC[6]H)	126.6670	0.000	1	126.6670	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]H)	126.7690	0.587	2	126.7690	0.344	2	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]C[6]HH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]H)	125.9760	0.000	1	125.9760	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]H)	123.0380	0.000	1	123.6795	0.823	2	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHO)(H){2|H<1>,3|C<4>}	O(CC[6]H)	124.3210	0.000	1	123.6795	0.823	2	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CHO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6]H)	126.3890	0.000	1	126.3890	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	O(CC[6]H)	124.9140	0.407	2	124.9140	0.166	2	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]HH)(CHO)(H){1|H<1>,1|N<3>,2|C<4>,3|C<3>}	O(CC[6]H)	124.4130	0.000	1	124.4130	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]H)	126.7300	0.000	1	125.2002	1.974	4	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){1|S<2>,3|C<3>,3|H<1>}	O(CC[6]H)	124.2610	0.000	1	125.2002	1.974	4	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CHO)(H){3|C<3>,4|H<1>}	O(CC[6]H)	124.9050	1.590	2	125.2002	1.974	4	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CHO)(H){2|H<1>,4|C<3>}	O(CC[6]H)	126.1480	0.000	1	126.1480	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){1|C<4>,3|H<1>,5|C<3>}	O(CC[6]H)	125.1610	0.000	1	125.3807	0.891	3	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|C<4>,2|H<1>,5|C<3>}	O(CC[6]H)	124.5660	0.000	1	125.3807	0.891	3	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]C[6]H)2(CHO)(H){2|H<1>,6|C<3>}	O(CC[6]H)	126.4150	0.000	1	125.3807	0.891	3	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(CHO)(H){1|O<2>,2|H<1>,3|C<3>}	O(CC[6]H)	123.9010	0.000	1	123.9010	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(H)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H)	O(CC[6]H)	C(C[6]C[6]2H)(H)(O)	C[6](C[6]N[6,6]HH)(C[6]C[6]CH)(CHO)(H){2|C<4>,2|H<1>}	O(CC[6]H)	124.8130	0.000	1	124.8130	0.000	1	125.4304	1.587	23	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(O)2	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(O)2	C[6](C[5,6]N[5,6,6]C[5]H)(C[6,6]C[6]N[6]O[6])(COO)(H){1|C<3>,4|C<4>,5|H<1>}	O(CC[6]O)	117.7470	1.503	2	117.7470	2.260	2	117.7470	2.260	2	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	117.0154	4.243	5	117.0154	18.001	5	117.0037	12.486	7	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(O)2	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6a]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	O(CC[6]O)	116.9745	1.706	2	116.9745	2.911	2	117.0037	12.486	7	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	118.4095	1.836	2	118.5371	3.247	16	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	118.5554	1.867	14	118.5371	3.247	16	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	117.6148	1.997	4	117.6148	3.989	4	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	117.7070	1.869	4	117.9338	2.334	8	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	118.1605	1.347	4	117.9338	2.334	8	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<4>,3|H<1>}	O(CC[6]O)	118.1455	2.576	2	118.3269	4.525	50	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	118.3218	2.074	32	118.3269	4.525	50	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	118.3708	1.675	10	118.3269	4.525	50	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(O)2	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	O(CC[6]O)	118.3417	3.358	6	118.3269	4.525	50	118.2932	3.930	78	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[5a,6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	116.7180	0.652	2	116.7180	0.425	2	116.7053	2.335	8	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	116.7873	1.592	4	116.7873	2.533	4	116.7053	2.335	8	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:1:	3:	C[6]-4:O-1:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(O)2	C[6](C[6]S[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	116.5285	2.869	2	116.5285	8.230	2	116.7053	2.335	8	120.2560	14.643	137	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:2:	3:	C[6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C-3:N-2:	C-3:	C(C[6]C[5,6]C[6]N)(H)(O)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN)	O(CC[6]H)	C(C[6]C[5,6]C[6]N)(H)(O)	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHO)(NN){2|C<4>,2|H<1>,2|O<2>}	O(CC[6]H)	122.4940	0.000	1	122.4940	0.000	1	122.4940	0.000	1	123.5255	10.801	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:2:	3:	C[6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHO)(OSi)	O(CC[6]H)	C(C[6]C[5,6]C[6]O)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CHO)(OSi){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]H)	125.2263	0.769	8	125.2263	0.591	8	125.2263	0.591	8	123.5255	10.801	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:2:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(O)2	C[6](C[6]C[6]HO)2(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(O)2	C[6](C[6]C[6]HO)2(COO)(OH){1|C<4>,1|N<4>,3|H<1>}	O(CC[6]O)	117.2385	0.784	2	117.2385	0.615	2	117.2385	0.615	2	123.5255	10.801	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C-3:	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	O(CC[6]H)	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	O(CC[6]H)	123.5408	0.353	4	123.4414	0.143	5	123.4414	0.143	5	123.4414	0.143	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:3:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:N[5]-3:C-3:	C-3:	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO)	O(CC[6]H)	C(C[6]C[6]2N[5])(H)(O)	C[6](C[6]C[6]HH)2(N[5]C[5]2)(CHO){2|O<1>,3|C<3>,3|H<1>}	O(CC[6]H)	123.0440	0.000	1	123.4414	0.143	5	123.4414	0.143	5	123.4414	0.143	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[5,6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6,6]C[6]C)(H)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[6]C[6]HO)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[5,6,6]C[6]C)(H)(O)	C[6](C[5,6,6]C[5,5,6,6]C[5,6,6]H)(C[6]C[6]HO)(CH3)(CHO){1|N<3>,1|O<2>,2|H<1>,4|C<4>}	O(CC[6]H)	122.2120	0.000	1	122.2120	0.000	1	122.2120	0.000	1	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[5,6]C[6]C)(H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[5,6]HH)(CH3)(CHO){1|C<4>,3|C<3>,4|H<1>}	O(CC[6]H)	126.7420	0.000	1	126.7420	0.000	1	126.7420	0.000	1	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CH3)(CHO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]H)	126.6750	0.000	1	126.6750	0.000	1	125.8810	0.242	8	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CHO){4|C<4>,4|H<1>}	O(CC[6]H)	125.4090	0.000	1	125.4090	0.000	1	125.8810	0.242	8	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(CHO){4|C<4>,4|H<1>}	O(CC[6]H)	125.7040	0.302	5	125.7040	0.091	5	125.8810	0.242	8	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]HH)(CCHH)(CHO){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]H)	126.4440	0.000	1	126.4440	0.000	1	125.8810	0.242	8	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6,6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6,6]C[6]C)(H)(O)	C[6](C[6]C[6,6a]HO)(C[6,6]C[6]3)(CH3)(CHO){2|C<3>,2|C<4>,6|H<1>}	O(CC[6]H)	124.1555	0.135	2	124.1555	0.018	2	124.1555	0.018	2	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CHO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]H)	125.2880	0.000	1	125.2880	0.000	1	122.7140	32.890	3	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CHO){5|C<4>}	O(CC[6]H)	116.1430	0.000	1	116.1430	0.000	1	122.7140	32.890	3	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:H-1:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO)	O(CC[6]H)	C(C[6]C[6]2C)(H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CHO){2|H<1>,3|C<4>}	O(CC[6]H)	126.7110	0.000	1	126.7110	0.000	1	122.7140	32.890	3	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(O)2	C[6](C[5,6]C[6]O[5]2)(C[6]N[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(O)2	C[6](C[5,6]C[6]O[5]2)(C[6]N[6]HH)(CCHH)(COO){1|S<4>,2|H<1>,3|C<4>}	O(CC[6]O)	117.8105	0.187	2	117.8105	0.035	2	117.8105	0.035	2	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(O)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	118.6878	0.756	6	118.6878	0.571	6	118.6878	0.571	6	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(O)2	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	117.9723	0.620	4	117.9723	0.384	4	117.7140	0.880	6	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(O)2	C[6](C[6]O[6]HH)2(CHHS)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(O)2	C[6](C[6]O[6]HH)2(CHHS)(COO){1|P<4>}	O(CC[6]O)	117.1975	1.565	2	117.1975	2.449	2	117.7140	0.880	6	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(O)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO)	O(CC[6]O)	C(C[6]C[6]2N)(O)2	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(NH3)(COO){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	116.3735	0.736	2	116.3735	0.542	2	116.5295	2.111	4	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:1:1:	4:4:4:3:	3:	C[6]-4:O-1:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(O)2	C[6](C[6]C[6]HH)2(NH3)(COO)	O(CC[6]O)	C(C[6]C[6]2N)(O)2	C[6](C[6]C[6]HH)2(NH3)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	116.6855	2.386	2	116.6855	5.695	2	116.5295	2.111	4	120.9880	16.626	33	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:2:4:3:	3:	C[6]-4:O-2:O-1:	S[6]-2:S[6]-2:C-4:C-3:	C-3:	C(C[6]S[6]2C)(OH)(O)	C[6](S[6]C[6])2(CCCH)(COO)	O(CC[6]O)	C(C[6]S[6]2C)(OH)(O)	C[6](S[6]C[6])2(CCCH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	121.4065	0.805	2	121.4065	0.649	2	121.4065	0.649	2	121.4065	0.649	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)	123.2620	0.000	1	123.2620	0.000	1	124.0125	1.127	2	124.0125	1.127	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)	124.7630	0.000	1	124.7630	0.000	1	124.0125	1.127	2	124.0125	1.127	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:2:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(COO)(OH){3|C<3>}	O(CC[6]O)	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	123.0670	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:3:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:N-3:C-3:	C-3:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]H)(NC[6a]H)(COO){3|C<3>}	O(CC[6]O)	126.1840	0.000	1	126.1840	0.000	1	126.1840	0.000	1	126.1840	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[5a,6])(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[5a,6])(C[6]C[6]H)(CH3)(COO){3|C<3>}	O(CC[6]O)	124.8120	0.000	1	124.8120	0.000	1	124.6382	0.192	4	124.6382	0.192	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6])(C[6]C[6]O)(CH3)(COO){2|C<3>,2|C<4>}	O(CC[6]O)	124.7975	0.504	2	124.7975	0.254	2	124.6382	0.192	4	124.6382	0.192	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:3:4:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CH3)(COO){3|C<3>}	O(CC[6]O)	124.1460	0.000	1	124.1460	0.000	1	124.6382	0.192	4	124.6382	0.192	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,2|C<3>}	O(CC[6]O)	126.1410	0.000	1	126.1410	0.000	1	124.1494	9.057	5	124.1494	9.057	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)	125.5250	0.000	1	125.5250	0.000	1	124.1494	9.057	5	124.1494	9.057	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC[5])(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC[5])(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)	125.8860	0.000	1	125.8860	0.000	1	124.1494	9.057	5	124.1494	9.057	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OCa)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OCa)(O)	C[6](O[6]C[6,6a])(C[6]O[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)	118.9210	0.000	1	118.9210	0.000	1	124.1494	9.057	5	124.1494	9.057	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:1:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	124.2740	0.000	1	124.2740	0.000	1	124.1494	9.057	5	124.1494	9.057	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:2:	3:	C[6]-4:N-2:O-1:	O[6]-2:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(NC[6])(O)	C[6](O[6]C[6,6a])(C[6]O[6]CC)(CNO)(OH)	O(CC[6]N)	C(C[6]C[6]O[6]O)(NC[6])(O)	C[6](O[6]C[6,6a])(C[6]O[6]CC)(CNO)(OH){2|C<3>}	O(CC[6]N)	122.1340	0.000	1	122.1340	0.000	1	122.1340	0.000	1	123.1723	2.214	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:2:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)	123.3206	1.542	7	123.3206	2.377	7	123.3206	2.377	7	123.1723	2.214	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:3:	3:	C[6]-4:N-2:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(NC[6a])(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	O(CC[6]N)	C(C[6]C[6]O[6]C)(NC[6a])(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	O(CC[6]N)	120.2680	0.949	2	120.2680	0.900	2	120.2680	0.900	2	121.1405	2.137	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:3:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	O(CC[6]O)	122.0130	1.570	2	122.0130	2.464	2	122.0130	2.464	2	121.1405	2.137	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	2:4:4:3:	3:	C[6]-4:O-2:O-1:	O[6]-2:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	124.1035	0.706	2	124.1035	0.499	2	124.1035	0.499	2	124.1035	0.499	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6,6a]O[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]O[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(COO)(H){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	124.4250	0.000	1	124.4250	0.000	1	124.4250	0.000	1	124.5445	0.029	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:O[6]-2:C-3:H-1:	C-3:	C(C[6]N[6]O[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H)	O(CC[6]O)	C(C[6]N[6]O[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(O[6]C[6,6a])(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)	124.6640	0.000	1	124.6640	0.000	1	124.6640	0.000	1	124.5445	0.029	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]N[6]O)(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]N[6]O)(OC)(O)	C[6](C[6]C[6,6a]O)(N[6]S[6])(COO)(OH){2|C<3>,2|O<1>}	O(CC[6]O)	123.4110	0.000	1	123.4110	0.000	1	123.4110	0.000	1	123.4110	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6]O)(O[6]C[6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6]O)(O[6]C[6])(CH3)(COO){1|C<3>,1|O<1>,2|C<4>}	O(CC[6]O)	123.5046	1.128	5	123.5046	1.273	5	123.3509	0.920	7	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6,6a]O)(O[6]C[6])(CCHH)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	123.0470	0.000	1	123.0470	0.000	1	123.3509	0.920	7	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]H)(O[6]O[6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]H)(O[6]O[6])(CH3)(COO){2|C<4>}	O(CC[6]O)	122.8860	0.000	1	122.8860	0.000	1	123.3509	0.920	7	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO)	O(CC[6]O)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[3,6]C[6a])(N[6]C[6])(CF3)(COO){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)	121.7595	1.414	2	121.7595	1.998	2	123.1753	3.356	4	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	O(CC[6]O)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){1|H<1>,4|C<3>}	O(CC[6]O)	124.7550	0.000	1	124.5910	0.054	2	123.1753	3.356	4	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:2:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-2:C-4:C-3:	C-3:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO)	O(CC[6]O)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]C[6])(N[6]C[6])(CF3)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	124.4270	0.000	1	124.5910	0.054	2	123.1753	3.356	4	123.2870	1.567	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:2:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-2:C-3:	C-3:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6])(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	O(CC[6]O)	121.1610	0.000	1	121.1610	0.000	1	121.1610	0.000	1	122.4575	3.362	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:2:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:N[6]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6a]N[6]O[6])(OC)(O)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6a]N[6]O[6])(OC)(O)	C[6](C[6a]C[6a]2)(N[6]C[6]H)(O[6]C[6])(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	123.7540	0.000	1	123.7540	0.000	1	123.7540	0.000	1	122.4575	3.362	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5a,6]N[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]N[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.3110	0.000	1	125.3110	0.000	1	125.3110	0.000	1	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]2H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])2(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]2H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])2(COO)(H){1|O<2>,2|O<1>,4|C<4>}	O(CC[6]O)	125.7230	0.000	1	125.7230	0.000	1	125.7230	0.000	1	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>}	O(CC[6]O)	123.8090	0.000	1	123.7685	0.003	2	123.7685	0.003	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]C)(COO)(H){1|N<3>,1|O<2>,3|C<4>}	O(CC[6]O)	123.7280	0.000	1	123.7685	0.003	2	123.7685	0.003	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	124.0670	0.000	1	124.2580	0.073	2	122.7013	3.422	4	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]2H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]O)	124.4490	0.000	1	124.2580	0.073	2	122.7013	3.422	4	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]2H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]2H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]O)	121.1445	0.706	2	121.1445	0.499	2	122.7013	3.422	4	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:Cl-1:	C-3:	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6,6a]C[6]Cl)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(COO)(Cl){2|H<1>,3|C<3>}	O(CC[6]O)	127.3310	0.000	1	127.3310	0.000	1	127.3310	0.000	1	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	O(CC[6]O)	123.6620	0.000	1	123.4785	0.067	2	123.4785	0.067	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(H){1|O<1>,1|O<2>,3|N<3>}	O(CC[6]O)	123.2950	0.000	1	123.4785	0.067	2	123.4785	0.067	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[5,6a]C[6,6a])(N[6]C[6,6]H)(COO)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6]O)	123.0760	0.000	1	123.0760	0.000	1	123.9375	1.484	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]N[6]H)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(N[6]C[6a]C[6])(COO)(H){1|H<1>,1|O<2>,6|C<3>}	O(CC[6]O)	124.7990	0.000	1	124.7990	0.000	1	123.9375	1.484	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:Cl-1:	C-3:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]H)(COO)(Cl){1|H<1>,2|C<3>}	O(CC[6]O)	125.6150	0.000	1	125.6150	0.000	1	125.6150	0.000	1	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H){1|C<3>,1|N<3>,1|O<2>}	O(CC[6]O)	125.1630	0.000	1	124.5750	0.691	2	124.5750	0.691	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]C)2(COO)(H){1|C<4>,1|N<3>,1|O<2>}	O(CC[6]O)	123.9870	0.000	1	124.5750	0.691	2	124.5750	0.691	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[3]C[6])(N[6]C[6,6a]H)(COO)(H){2|C<4>,4|C<3>}	O(CC[6]O)	125.2320	0.000	1	125.2320	0.000	1	124.4295	1.288	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(H){1|O<1>,2|C<4>}	O(CC[6]O)	123.6270	0.000	1	123.6270	0.000	1	124.4295	1.288	2	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:1:	3:	C[6]-4:S-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]2H)(SC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COS)(H)	O(CC[6]S)	C(C[6]C[6,6a]2H)(SC[6a])(O)	C[6](C[6,6a]C[6,6a]C[6a])2(COS)(H){1|N<3>,2|H<1>,4|C<3>}	O(CC[6]S)	123.3800	0.000	1	123.3800	0.000	1	123.3800	0.000	1	124.1338	2.260	19	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(COO)(OH){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)	123.7760	0.000	1	123.7760	0.000	1	123.7760	0.000	1	123.7707	0.162	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]H)(C[6]C[6]O)(COO)(OH){1|C<4>,3|H<1>}	O(CC[6]O)	123.3660	0.000	1	123.3660	0.000	1	123.3660	0.000	1	123.7707	0.162	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:N[6]-3:C-3:S-2:	C-3:	C(C[6]C[6]N[6]S)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC)	O(CC[6]O)	C(C[6]C[6]N[6]S)(OC)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(COO)(SC){1|O<1>,2|C<4>}	O(CC[6]O)	124.1700	0.000	1	124.1700	0.000	1	124.1700	0.000	1	123.7707	0.162	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6,6a]-3:C-3:C-3:	C-3:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6])(C[6,6a]C[6,6a]C[6a])(COO)2{1|H<1>,2|C<4>,4|C<3>}	O(CC[6]O)	124.1190	0.427	2	124.1190	0.182	2	124.1190	0.182	2	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]H)(COO)2{1|C<4>,1|N<3>,1|O<2>,2|C<3>}	O(CC[6]O)	124.6060	0.503	2	124.6060	0.253	2	124.6060	0.253	2	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-3:N-3:	C-3:	C(C[6]C[5a,6]C[6]N)(OC)(O)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO)	O(CC[6]O)	C(C[6]C[5a,6]C[6]N)(OC)(O)	C[6](C[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6]O)(COO)(NHO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	123.7580	0.000	1	123.7580	0.000	1	123.7580	0.000	1	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[5a]-3:N[6]-3:C[6]-3:C-3:	C-3:	C(C[6]C[5a]C[6]N[6])(OC)(O)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(COO)	O(CC[6]O)	C(C[6]C[5a]C[6]N[6])(OC)(O)	C[6](C[5a]C[5a,6a]C[5a])(N[6]C[6,6a]H)(C[6]O[6]O)(COO){1|H<1>,1|N<3>,4|C<3>}	O(CC[6]O)	123.6040	0.000	1	123.6040	0.000	1	123.6040	0.000	1	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[5a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5a]C[5a]N[5a])(N[6]C[6]H)(COO){1|O<1>,1|O<2>,1|S<4>,2|H<1>,4|C<3>}	O(CC[6]O)	122.7250	0.000	1	122.7250	0.000	1	122.7250	0.000	1	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO){1|C<4>,4|C<3>,5|H<1>}	O(CC[6]O)	124.5720	0.000	1	124.0077	0.262	3	123.3622	0.793	6	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]C)(COO){1|N<2>,3|H<1>,5|C<3>}	O(CC[6]O)	123.7255	0.214	2	124.0077	0.262	3	123.3622	0.793	6	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]C[6]H)(COO){1|O<2>,4|H<1>,5|C<3>}	O(CC[6]O)	123.5090	0.000	1	123.5090	0.000	1	123.3622	0.793	6	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:N[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]N[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(N[6]S[6]H)(COO){1|O<2>,2|O<1>,3|H<1>,4|C<3>}	O(CC[6]O)	122.3205	0.037	2	122.3205	0.001	2	123.3622	0.793	6	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-3:C-3:	C-3:	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(COO)2{1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)	123.6335	0.991	2	123.6335	0.981	2	123.6335	0.981	2	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]C)2(CCO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]C)2(CCO)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	123.1300	0.000	1	123.1300	0.000	1	123.1300	0.000	1	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6a]-3:C[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]C)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6a]C[6a]2)(C[6]C[6]C)(COO){2|H<1>,5|C<3>}	O(CC[6]O)	126.4407	0.246	6	126.4407	0.060	6	126.4407	0.060	6	124.3978	2.096	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C-3:	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO)	O(CC[6]O)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CCHH)(COO){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)	125.4880	0.000	1	125.4880	0.000	1	124.0810	3.959	2	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[5,6]-3:C-4:C-3:	C-3:	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO)	O(CC[6]O)	C(C[6]C[5,6]2C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])2(CH3)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[6]O)	122.6740	0.000	1	122.6740	0.000	1	124.0810	3.959	2	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6,6]-3:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6,6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6,6]C[6,6]C[6])(CCHH)(COO){1|N<3>,2|C<3>,2|C<4>,2|O<1>}	O(CC[6]O)	123.4050	0.000	1	123.4050	0.000	1	123.4050	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]C)(CCHH)(COO){1|C<4>,1|N<2>,1|O<2>,2|N<3>}	O(CC[6]O)	124.5080	0.000	1	124.5080	0.000	1	124.5080	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)	122.4305	0.118	2	122.4305	0.014	2	123.6650	0.917	7	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	124.6160	0.000	1	124.1588	0.305	5	123.6650	0.917	7	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6a]C[6])(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6a]C[6a]2)(C[6]N[6]HH)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	O(CC[6]O)	124.0445	0.565	4	124.1588	0.305	5	123.6650	0.917	7	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]N[6]C)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5a,6]N[6]C)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(N[6]C[6,6a]H)(CH3)(COO){5|C<3>}	O(CC[6]O)	124.8440	0.000	1	124.8440	0.000	1	124.8440	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC3)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	126.9610	0.000	1	126.9610	0.000	1	125.3800	0.826	6	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CCHH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	125.7400	0.000	1	125.7400	0.000	1	125.3800	0.826	6	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CC[6a]HH)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	124.6385	0.544	2	124.6385	0.296	2	125.3800	0.826	6	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CH3)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	125.1510	0.011	2	125.1510	0.000	2	125.3800	0.826	6	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)	125.2605	0.549	4	125.2605	0.301	4	124.7294	0.486	8	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]2C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]2C[6])(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(COO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]O)	124.1983	0.286	4	124.1983	0.082	4	124.7294	0.486	8	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO){1|C<3>,1|N<2>,1|O<1>,2|O<2>}	O(CC[6]O)	123.2540	0.000	1	123.5565	0.183	2	124.2732	0.530	5	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|O<2>}	O(CC[6]O)	123.8590	0.000	1	123.5565	0.183	2	124.2732	0.530	5	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CH3)(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	124.7685	0.470	2	124.7685	0.221	2	124.2732	0.530	5	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(COO){2|H<1>,3|C<3>}	O(CC[6]O)	124.7160	0.000	1	124.7160	0.000	1	124.2732	0.530	5	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6a]C[6])(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]CO)(COO){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)	126.7450	0.000	1	126.7450	0.000	1	126.7450	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CHHS)(COO)	O(CC[6]O)	C(C[6]C[6,6a]N[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]H)(CHHS)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	125.3150	0.000	1	125.3150	0.000	1	125.3150	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	N[3,6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO)	O(CC[6]O)	C(C[6]N[3,6]C[6a]C[6])(OC)(O)	C[6](N[3,6]C[3,6]C[3])(C[6a]C[6a]2)(C[6]O[6]HH)(COO){1|C<4>,2|C<3>,5|H<1>}	O(CC[6]O)	124.4980	0.000	1	124.4980	0.000	1	124.4980	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]H)(CH3)(COO){3|C<3>}	O(CC[6]O)	124.3296	0.497	7	124.3296	0.247	7	124.3296	0.247	7	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]C)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	O(CC[6]O)	126.2320	0.000	1	126.2320	0.000	1	125.2210	2.044	2	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](N[6]C[6,6a]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){4|C<3>,4|H<1>}	O(CC[6]O)	124.2100	0.000	1	124.2100	0.000	1	125.2210	2.044	2	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:3:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]N[6]2C)(OC)(O)	C[6](N[6]C[6a]S[6])(N[6]C[6]H)(CH3)(COO){1|N<2>,1|N<3>,2|C<3>,2|O<1>}	O(CC[6]O)	123.5190	0.000	1	123.5190	0.000	1	123.5190	0.000	1	124.5200	0.986	44	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:2:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:S[6]-2:C-3:	C-3:	C(C[6]C[6]2S[6])(OC)(O)	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6]2S[6])(OC)(O)	C[6](C[6]C[6]O[6])(C[6]S[6]CH)(S[6]C[6])(COO){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	125.3190	0.000	1	125.3190	0.000	1	125.3190	0.000	1	125.3190	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:N-2:O-1:	C[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(NC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6]C[6]H)(NC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|N<2>}	O(CC[6]N)	123.8280	0.000	1	123.8280	0.000	1	123.8280	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]S[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]S[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(COO)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O(CC[6]O)	123.1550	0.000	1	123.1550	0.000	1	123.1550	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	123.5380	0.000	1	123.5380	0.000	1	124.6593	0.811	6	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[5,6]C[5,6a]C[5]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,5|C<3>}	O(CC[6]O)	125.2845	1.271	2	125.2845	1.615	2	124.6593	0.811	6	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[5,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	124.6163	0.445	3	124.6163	0.198	3	124.6593	0.811	6	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	125.1160	0.000	1	125.1160	0.000	1	125.5212	0.669	5	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	125.0610	0.000	1	125.0610	0.000	1	125.5212	0.669	5	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6,6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){2|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)	126.3690	0.419	2	126.3690	0.175	2	125.5212	0.669	5	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6,6]H)(OH)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	124.6910	0.000	1	124.6910	0.000	1	125.5212	0.669	5	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]HH)(COO)(H){1|C<2>,1|H<1>,2|C<3>,2|N<3>}	O(CC[6]O)	125.7420	0.000	1	125.7420	0.000	1	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]CH)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)	124.6665	0.363	2	124.6665	0.132	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)	123.8200	1.164	3	123.8200	1.356	3	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	O(CC[6]O)	125.8480	0.000	1	125.8480	0.000	1	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6]O)	124.9530	0.338	2	124.9530	0.114	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,2|C<3>}	O(CC[6]O)	125.8740	0.000	1	125.8740	0.000	1	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<3>,1|S<2>,2|C<3>,2|C<4>}	O(CC[6]O)	123.9165	0.480	2	123.9165	0.231	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6]O)	125.4720	0.000	1	125.4720	0.000	1	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,2|C<3>,2|O<2>}	O(CC[6]O)	122.6020	0.000	1	124.0590	4.246	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)	125.5160	0.000	1	124.0590	4.246	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6a]C[6]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)	123.6417	0.773	3	123.6417	0.597	3	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[6]H)(OC)(O)	C[6](C[5a,6]N[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){2|H<1>,6|C<3>}	O(CC[6]O)	125.4595	0.586	2	125.4595	0.344	2	124.5715	1.160	20	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)	122.9990	0.000	1	122.9990	0.000	1	124.1740	2.761	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]O[5]H)(COO)(H){1|H<1>,2|C<4>,3|C<3>}	O(CC[6]O)	125.3490	0.000	1	125.3490	0.000	1	124.1740	2.761	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6,6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2O[6])(COO)(H){2|C<4>,3|C<3>,5|H<1>}	O(CC[6]O)	124.8080	0.000	1	124.8080	0.000	1	124.8080	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:F-1:	C-3:	C(C[6]C[6,6a]C[6]F)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F)	O(CC[6]O)	C(C[6]C[6,6a]C[6]F)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(F){1|H<1>,6|C<3>}	O(CC[6]O)	123.4930	0.000	1	123.4930	0.000	1	123.4930	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	125.6110	0.000	1	125.6110	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5,6]C[6a]H)(COO)(H){1|H<1>,7|C<3>}	O(CC[6]O)	123.5320	0.000	1	123.5320	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]HH)(COO)(H){1|N<3>,1|O<2>,3|C<3>}	O(CC[6]O)	124.8970	0.000	1	124.8970	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	121.8550	0.000	1	121.8550	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HP)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	125.0570	0.000	1	125.0570	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)	126.3940	0.000	1	126.3940	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(CC[6]O)	123.5010	0.000	1	124.4025	0.572	4	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,1|S<4>,5|C<3>}	O(CC[6]O)	124.7030	0.562	3	124.4025	0.572	4	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]O[6]C)(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)	124.0510	0.000	1	124.0510	0.000	1	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]CO)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)	124.4403	0.395	3	124.4403	0.156	3	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6]O)	122.3300	1.454	2	122.3300	2.114	2	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)	123.8050	0.000	1	123.0177	0.484	3	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(H){1|H<1>,1|O<2>,5|C<3>}	O(CC[6]O)	122.6240	0.195	2	123.0177	0.484	3	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	O(CC[6]O)	124.3200	0.000	1	124.2415	3.240	4	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)	124.2153	2.204	3	124.2415	3.240	4	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[6]H)(OH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	123.4170	2.608	3	123.4170	6.803	3	123.9715	2.178	26	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Cl-1:	C-3:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[6,6]O)(C[6]C[6]HH)(COO)(Cl){2|C<4>,3|H<1>}	O(CC[6]O)	120.6480	0.000	1	120.6480	0.000	1	121.3710	1.045	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Cl-1:	C-3:	C(C[6]C[6]2Cl)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6]2Cl)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	O(CC[6]O)	122.0940	0.000	1	122.0940	0.000	1	121.3710	1.045	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CO)(COO)(F){1|H<1>,4|C<3>}	O(CC[6]O)	123.8120	0.000	1	123.8120	0.000	1	123.8120	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	123.7520	0.000	1	123.7520	0.000	1	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)	124.8905	0.108	2	124.7600	0.057	3	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]O)(C[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	124.4990	0.000	1	124.7600	0.057	3	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]H)(C[6]C[6]OO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	126.0860	0.000	1	126.0860	0.000	1	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){5|C<3>}	O(CC[6]O)	124.0703	0.946	4	124.0703	0.895	4	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6])(C[6]O[6]HO)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	125.2520	0.000	1	125.2520	0.000	1	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6,6]O)(C[6]C[6]CH)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)	123.9690	0.000	1	123.9690	0.000	1	124.5109	0.766	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[4,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H)	O(CC[6]O)	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]CN)(COO)(H){1|C<4>,1|O<1>,1|S<4>,3|H<1>}	O(CC[6]O)	123.7323	0.239	3	123.7323	0.057	3	124.0260	0.383	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[4,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[4,6]C[6]H)(OC)(O)	C[6](N[4,6]C[4,6]C[4])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,3|C<4>}	O(CC[6]O)	124.9070	0.000	1	124.9070	0.000	1	124.0260	0.383	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,3x6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	125.2460	0.000	1	125.2460	0.000	1	125.7605	0.529	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]N[5,6]H)(OC)(O)	C[6](N[5,6]C[5,5,6,6]C[5,6a])(C[6,6]C[6,6]C[6]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	126.2750	0.000	1	126.2750	0.000	1	125.7605	0.529	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,5]C[5,6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	124.7770	0.000	1	124.7770	0.000	1	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[3,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	124.6790	0.000	1	124.6790	0.000	1	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	126.5670	0.000	1	126.5670	0.000	1	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[5a,6]HH)(COO)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	O(CC[6]O)	124.3270	0.000	1	124.3270	0.000	1	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|H<1>,1|O<1>,4|C<4>}	O(CC[6]O)	125.1210	0.000	1	125.0157	1.603	3	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]C[6]H)(OC)(O)	C[6](N[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|O<1>,3|C<4>,3|H<1>}	O(CC[6]O)	124.9630	1.786	2	125.0157	1.603	3	125.0567	1.041	7	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5,6]-3:P[6]-4:C-3:H-1:	C-3:	C(C[6]N[5,6]P[6]H)(OC)(O)	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]N[5,6]P[6]H)(OC)(O)	C[6](N[5,6]B[5,5a]N[5,6])(P[6]O[6]CC)(COO)(H){1|B<4>,1|P<4>,3|O<2>}	O(CC[6]O)	121.6430	0.000	1	121.6430	0.000	1	121.6430	0.000	1	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[5,6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[5,6]C[5,6]C[5]H)(COO)(H){1|N<3>,2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	124.1480	2.407	2	124.1480	5.794	2	124.1480	5.794	2	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)	124.6130	0.000	1	124.6130	0.000	1	122.7590	6.274	8	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[6]H)(OC)(O)	C[6](N[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)(H){1|N<2>,4|C<3>}	O(CC[6]O)	121.3400	0.000	1	121.3400	0.000	1	122.7590	6.274	8	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)	120.4590	0.000	1	120.4590	0.000	1	122.7590	6.274	8	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|C<4>,1|H<1>,5|C<3>}	O(CC[6]O)	121.0807	0.351	3	123.1320	8.121	5	122.7590	6.274	8	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]N[5a,6]C[6]H)(OH)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)	126.2090	0.823	2	123.1320	8.121	5	122.7590	6.274	8	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[3x6]C[6])(C[6]O[6]HH)(COO)(H){1|O<1>,2|C<3>,2|C<4>}	O(CC[6]O)	125.9620	0.000	1	125.9620	0.000	1	124.2288	1.902	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)	123.4970	0.000	1	123.4970	0.000	1	124.2288	1.902	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[5a,6]HH)(COO)(H){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)	122.8160	0.000	1	122.8160	0.000	1	124.2288	1.902	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]N[6,6]C[6]H)(OC)(O)	C[6](N[6,6]C[6,6]C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)	124.6400	0.000	1	124.6400	0.000	1	124.2288	1.902	4	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]C)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	126.1550	1.654	3	126.1550	2.736	3	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6]N)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	121.7330	0.000	1	121.7330	0.000	1	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]C)(C[6]C[6]HO)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	126.0440	0.000	1	126.0440	0.000	1	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	122.2030	0.000	1	122.2030	0.000	1	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6]O)	125.3265	0.537	2	125.3265	0.288	2	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	125.3210	0.000	1	125.4785	0.050	2	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>}	O(CC[6]O)	125.6360	0.000	1	125.4785	0.050	2	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](N[6]C[6,6a]H)(C[6]S[6]HH)(COO)(H){2|C<3>}	O(CC[6]O)	124.7290	0.000	1	124.7290	0.000	1	124.9804	3.014	11	124.2827	2.268	116	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]HH)(COO)(OH){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	122.8130	0.099	2	122.8130	0.010	2	122.6021	2.103	8	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(COO)(OH){1|H<1>,4|C<3>}	O(CC[6]O)	123.3692	1.388	4	123.3692	1.926	4	122.6021	2.103	8	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O(CC[6]O)	120.4090	0.000	1	120.4090	0.000	1	122.6021	2.103	8	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6a]C[6]O)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)(OH){1|H<1>,1|N<3>,5|C<3>}	O(CC[6]O)	121.3050	0.000	1	121.3050	0.000	1	122.6021	2.103	8	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(OC){1|H<1>,3|C<3>}	O(CC[6]O)	122.6210	0.000	1	122.6210	0.000	1	122.6210	0.000	1	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:S-2:	C-3:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC)	O(CC[6]O)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SC){2|C<3>,2|H<1>}	O(CC[6]O)	123.0350	0.000	1	123.0350	0.000	1	123.0350	0.000	1	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:Se-2:	C-3:	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC)	O(CC[6]O)	C(C[6]C[6]2Se)(OC[3x6])(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(COO)(SeC){2|C<3>,2|H<1>}	O(CC[6]O)	122.2245	0.319	2	122.2245	0.102	2	122.2245	0.102	2	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	N[5a,6]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]N[5a,6]C[6]O)(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]N[5a,6]C[6]O)(OC)(O)	C[6](N[5a,6]C[5a,6,6]C[5a,6a])(C[6]C[6,6]HH)(COO)(OH){3|C<3>,3|C<4>}	O(CC[6]O)	122.7940	0.000	1	122.7940	0.000	1	122.7940	0.000	1	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:2:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]N[6]O)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]N[6]O)(OC)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6,6]HH)(COO)(OH){1|O<1>,2|C<3>,3|C<4>}	O(CC[6]O)	123.1410	0.000	1	123.1410	0.000	1	123.1410	0.000	1	122.6326	1.201	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	123.9015	1.245	4	123.9015	1.551	4	124.2674	1.121	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	124.9295	0.491	2	124.9295	0.242	2	124.2674	1.121	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	124.3370	1.236	2	124.3370	1.528	2	124.2674	1.121	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6,6]-4:C-3:C-3:	C-3:	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[5a,6]C[6,6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]N[5a])(C[6,6]C[6,6]C[6]H)(COO)2{1|O<1>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	123.4850	0.366	2	123.4850	0.134	2	123.4850	0.134	2	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6,6]HH)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	124.0105	0.938	2	124.0105	0.880	2	124.0105	0.880	2	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5a]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5a]C[6]2)(OC)(O)	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5a]C[6]2)(OC)(O)	C[6](C[5a]C[5a]N[5a])(C[6]N[6]HH)(C[6]C[6]O)(COO){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	122.7240	0.000	1	122.7240	0.000	1	122.7240	0.000	1	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6,6a]HH)(COO)2{2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.8685	1.290	2	123.8685	1.665	2	123.7922	0.606	4	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(COO)2{1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)	123.7160	0.358	2	123.7160	0.128	2	123.7922	0.606	4	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]HH)(COO)2{1|H<1>,4|C<3>}	O(CC[6]O)	124.1250	0.823	2	124.1250	0.677	2	124.1056	2.211	14	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(COO)2{1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)	122.7060	1.382	4	122.7060	1.909	4	124.1056	2.211	14	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(COO)2{2|H<1>,5|C<3>}	O(CC[6]O)	125.0103	1.384	6	125.0103	1.915	6	124.1056	2.211	14	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]CH)(COO)2{1|C<4>,1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)	124.1710	0.105	2	124.1710	0.011	2	124.1056	2.211	14	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:N-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]N)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]N)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(NC[6a]H)(COO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	123.9433	0.882	3	123.9433	0.778	3	123.9433	0.778	3	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]H)(C[6]C[6]HH)(COO)2{1|C<3>,4|C<4>}	O(CC[6]O)	125.8535	0.286	2	125.8535	0.082	2	123.9502	2.155	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	123.5515	1.064	2	123.5515	1.133	2	123.9502	2.155	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	123.1980	1.161	4	123.1980	1.347	4	123.9502	2.155	8	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]CC)(C[6]C[6]O)(COO){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	126.8960	0.000	1	126.8960	0.000	1	124.8067	3.396	3	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)(C[6]C[6]O)(COO){2|C<4>,3|C<3>,4|H<1>}	O(CC[6]O)	124.1120	0.000	1	124.1120	0.000	1	124.8067	3.396	3	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]N[6]O)(COO){1|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	123.4120	0.000	1	123.4120	0.000	1	124.8067	3.396	3	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:N[6]-3:C-3:	C-3:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(N[6]C[6]H)(COO){1|O<1>,1|O<2>,2|C<3>,4|H<1>}	O(CC[6]O)	124.0260	1.478	2	124.0260	2.184	2	124.0260	2.184	2	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:3:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)	124.6605	0.948	4	124.6605	0.899	4	124.6605	0.899	4	124.0990	1.480	51	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.4970	0.000	1	123.4970	0.000	1	123.4970	0.000	1	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5a,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5a,6]C[6]C)(OC)(O)	C[6](C[5a,6]C[5a,6]O[5a])(C[6]C[6]HH)(CH3)(COO){4|C<3>}	O(CC[6]O)	125.3370	0.000	1	125.3370	0.000	1	125.3370	0.000	1	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	124.4080	0.000	1	124.7540	0.239	2	124.6480	0.278	5	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CH3)(COO){3|C<4>,4|H<1>}	O(CC[6]O)	125.1000	0.000	1	124.7540	0.239	2	124.6480	0.278	5	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CHHO)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	124.2190	0.000	1	124.2190	0.000	1	124.6480	0.278	5	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	125.3240	0.000	1	125.3240	0.000	1	124.6480	0.278	5	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[3,6,6]C[6])(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)	124.1890	0.000	1	124.1890	0.000	1	124.6480	0.278	5	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	125.5090	0.000	1	125.5090	0.000	1	125.0730	0.380	2	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[5,6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(CH3)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	124.6370	0.000	1	124.6370	0.000	1	125.0730	0.380	2	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	124.8137	0.199	3	125.0712	0.547	5	124.9700	0.455	8	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	125.4575	1.269	2	125.0712	0.547	5	124.9700	0.455	8	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6a]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6a]C[6]C)(OC)(O)	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CH3)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.8013	0.657	3	124.8013	0.431	3	124.9700	0.455	8	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){1|I<1>,2|C<4>,2|H<1>}	O(CC[6]O)	125.0685	0.431	4	125.0409	0.104	7	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]O)(C[6]C[6]HH)(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	125.0040	0.169	3	125.0409	0.104	7	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCCH)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	121.4360	0.000	1	121.4360	0.000	1	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CCHH)(COO){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.5680	0.000	1	125.5680	0.000	1	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]O)(C[6]C[6]HH)(CC[6a]HH)(COO){1|Fe<10>,4|C<4>}	O(CC[6]O)	123.8170	0.000	1	123.8170	0.000	1	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCCH)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	124.1230	1.243	2	124.1230	1.545	2	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CCHH)(COO){3|C<3>}	O(CC[6]O)	126.3030	0.000	1	126.3030	0.000	1	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]CH)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	124.1172	1.061	5	124.1172	1.125	5	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO){2|C<3>,2|H<1>}	O(CC[6]O)	123.3730	0.000	1	123.3730	0.000	1	124.4534	1.400	19	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CO)(C[6]C[6]HH)(COO){3|C<3>,6|H<1>}	O(CC[6]O)	124.0280	0.000	1	124.0280	0.000	1	124.4160	0.502	6	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	124.5395	0.370	2	124.2907	0.254	3	124.4160	0.502	6	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(COO){1|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)	123.7930	0.000	1	124.2907	0.254	3	124.4160	0.502	6	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]CH)(C[6]C[6]HH)(COO){1|N<4>,2|C<3>,6|H<1>}	O(CC[6]O)	124.7980	1.229	2	124.7980	1.510	2	124.4160	0.502	6	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	3:4:4:3:	3:	C[6]-4:O-2:O-1:	N[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](N[6]C[6,6a]H)(C[6]C[6]HH)(CH3)(COO){1|N<3>,3|C<3>}	O(CC[6]O)	124.0810	1.011	3	124.0810	1.021	3	124.0810	1.021	3	124.5630	0.889	45	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:2:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:S-2:C-3:	C-3:	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO)	O(CC[6]O)	C(C[6]C[6]O[6]S)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(SC[6a])(COO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	122.5290	0.000	1	122.5290	0.000	1	122.5290	0.000	1	122.5290	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[5,6]O[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]O[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(O[6]C[6])(COO)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)	125.4860	0.000	1	125.4860	0.000	1	125.4860	0.000	1	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6,6]O[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]O[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6,6a]C)(O[6]C[6])(COO)(H){1|O<1>,4|C<3>}	O(CC[6]O)	123.4960	0.000	1	123.4960	0.000	1	123.4960	0.000	1	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6])(COO)(H){1|C<3>,1|N<3>,1|O<1>}	O(CC[6]O)	124.9220	0.000	1	124.9220	0.000	1	123.7370	10.598	6	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|C<4>,2|C<3>}	O(CC[6]O)	125.2550	0.099	2	125.0623	0.116	3	123.7370	10.598	6	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6])(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)	124.6770	0.000	1	125.0623	0.116	3	123.7370	10.598	6	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6])(COO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[6]O)	125.2040	0.000	1	125.2040	0.000	1	123.7370	10.598	6	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HO)(N[6]C[6])(COO)(H){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	117.1090	0.000	1	117.1090	0.000	1	123.7370	10.598	6	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[3,6]CC)(O[6]C[6])(COO)(H){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]O)	125.8320	0.000	1	125.8320	0.000	1	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]CH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	124.3377	0.762	3	124.3377	0.581	3	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	125.6040	0.000	1	125.6040	0.000	1	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	126.2693	0.691	3	125.7452	0.857	5	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	125.4140	0.000	1	125.7452	0.857	5	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	124.5040	0.000	1	125.7452	0.857	5	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|I<1>,1|O<2>,2|H<1>}	O(CC[6]O)	124.0620	0.000	2	124.6152	0.699	9	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	O(CC[6]O)	123.8960	0.049	2	124.6152	0.699	9	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	125.0060	0.889	4	124.6152	0.699	9	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|Se<2>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	125.5970	0.000	1	124.6152	0.699	9	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(O[6]C[6,6])(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.7730	0.000	1	123.7730	0.000	1	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(O[6]C[6])(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	124.9375	0.158	2	124.9375	0.025	2	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(COO)(H){1|O<2>,2|C<4>}	O(CC[6]O)	124.7510	0.000	1	124.7510	0.000	1	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]O[6]H)(OH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	122.2847	2.443	3	122.2847	5.968	3	124.6140	1.938	26	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(S[6]C[6,6a])(COO)(H){3|C<3>}	O(CC[6]O)	125.3950	0.000	1	125.3950	0.000	1	125.9025	0.515	2	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6]HO)(S[6]C[6])(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	126.4100	0.000	1	126.4100	0.000	1	125.9025	0.515	2	124.5326	3.190	36	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:N-2:	C-3:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O(CC[6]O)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|N<2>,2|C<4>,2|H<1>}	O(CC[6]O)	119.8030	0.000	1	122.3107	4.935	3	122.3107	4.935	3	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:N-2:	C-3:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN)	O(CC[6]O)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]HN)(O[6]C[6])(COO)(NN){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.5645	0.661	2	122.3107	4.935	3	122.3107	4.935	3	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6])(COO)(OC){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.6840	0.000	1	125.6840	0.000	1	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(COO)(OH){2|C<4>,3|H<1>}	O(CC[6]O)	122.6900	0.000	1	122.6900	0.000	1	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[5,6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)	124.1980	0.000	1	124.1980	0.000	1	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	125.7080	0.000	1	124.8770	0.767	4	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	123.7360	0.000	1	124.8770	0.767	4	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6,6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)	125.0320	0.511	2	124.8770	0.767	4	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OC){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.0660	0.000	1	126.0660	0.000	1	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH)	O(CC[6]O)	C(C[6]C[6]O[6]O)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)(OH){1|H<1>,3|C<3>}	O(CC[6]O)	121.9860	0.000	1	121.9860	0.000	1	124.4591	2.050	9	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-2:C-3:S-2:	C-3:	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC)	O(CC[6]O)	C(C[6]C[6]S[6]S)(OC)(O)	C[6](C[6]C[6]CH)(S[6]C[6])(COO)(SC){1|C<3>,3|H<1>}	O(CC[6]O)	123.7450	0.000	1	123.7450	0.000	1	123.7450	0.000	1	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:S-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC)	O(CC[6]S)	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[5,6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]S)	120.5875	0.180	2	120.5875	0.033	2	120.1873	0.235	4	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:2:	3:	C[6]-4:S-2:O-1:	C[6]-4:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC)	O(CC[6]S)	C(C[6]C[6]O[6]O)(SC)(O)	C[6](C[6]C[6]BrH)(O[6]C[6])(COS)(OC){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]S)	119.7870	0.175	2	119.7870	0.031	2	120.1873	0.235	4	123.0328	4.984	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:C-3:	C-3:	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2	O(CC[6]O)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(O[6]C[6])(COO)2{1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)	123.4755	2.422	2	123.4755	5.865	2	123.7353	2.160	4	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:O[6]-2:C-3:C-3:	C-3:	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2	O(CC[6]O)	C(C[6]C[6,6]O[6]C)(OC)(O)	C[6](C[6,6]C[6]2S[6])(O[6]C[6,6a])(COO)2{1|H<1>,1|O<1>,4|C<3>}	O(CC[6]O)	123.9950	0.588	2	123.9950	0.346	2	123.7353	2.160	4	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-2:C-3:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6])(COO)2{1|C<3>,1|H<1>,1|N<3>}	O(CC[6]O)	124.3945	0.706	2	124.3945	0.499	2	124.3945	0.499	2	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[5,6]HH)(O[6]N[6])(COO)2{1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	123.5190	1.789	4	123.5190	3.201	4	124.1253	2.973	7	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]ClH)(O[6]C[6])(CCH)(COO){1|O<1>,2|C<3>}	O(CC[6]O)	123.1550	0.000	1	123.1550	0.000	1	124.1253	2.973	7	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(COO)2{1|C<3>,3|C<4>}	O(CC[6]O)	125.8230	0.243	2	125.8230	0.059	2	124.1253	2.973	7	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:N-3:C-3:	C-3:	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]N)(OC)(O)	C[6](C[6]C[6]CH)(O[6]C[6,6])(NC[6a]H)(COO){1|H<1>,3|C<3>}	O(CC[6]O)	122.1450	0.000	1	122.1450	0.000	1	122.1450	0.000	1	123.9109	2.219	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	124.9720	0.000	1	123.7826	2.914	5	123.7826	2.914	5	123.3850	2.404	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	O(CC[6]O)	123.4103	2.216	3	123.7826	2.914	5	123.7826	2.914	5	123.3850	2.404	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:	C[6]-4:O-2:O-1:	C[5]-4:O[6]-2:C[6]-4:C-3:	C-3:	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5]C[6]O[6])(OC)(O)	C[6](C[5]C[5]O[5]H)(O[6]C[6,6a])(C[6]C[6]HH)(COO){1|H<1>,1|O<1>,4|C<3>}	O(CC[6]O)	123.7100	0.000	1	123.7826	2.914	5	123.7826	2.914	5	123.3850	2.404	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OC)(O)	C[6](C[6]C[6]HH)(O[6]O[6])(CH3)(COO){1|C<4>,2|H<1>}	O(CC[6]O)	122.3790	0.000	1	122.3790	0.000	1	122.3910	0.000	2	123.3850	2.404	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:2:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(OH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]O[6]C)(OH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CH3)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	122.4030	0.000	1	122.4030	0.000	1	122.3910	0.000	2	123.3850	2.404	7	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:2:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6a]C[6a]2)(O[6]C[6])(COO){4|C<3>,4|H<1>}	O(CC[6]O)	122.4850	0.000	1	122.4850	0.000	1	124.1026	7.003	5	124.1026	7.003	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:2:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]O[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6a]C[6a]2)(O[6]C[6])(COO){1|C<4>,4|H<1>,5|C<3>}	O(CC[6]O)	124.5070	2.872	4	124.5070	8.247	4	124.1026	7.003	5	124.1026	7.003	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:N-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NS)(O)	C[6](C[6]C[6]HW)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NS)(O)	C[6](C[6]C[6]HW)(N[6]C[6]C)(CNO)(H){1|C<3>,2|H<1>}	O(CC[6]N)	125.3440	0.000	1	125.3440	0.000	1	125.3440	0.000	1	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]N[5a])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<2>,4|C<3>}	O(CC[6]O)	124.3515	0.480	2	124.3515	0.231	2	124.8167	0.764	3	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5a,6]-3:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H)	O(CC[6]O)	C(C[6]C[5a,6]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[5a,6]C[5a,6]O[5a])(COO)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	O(CC[6]O)	125.7470	0.000	1	125.7470	0.000	1	124.8167	0.764	3	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6a]C[5,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C)(C[6,6a]C[6,6a]C[6a])(COO)(H){2|H<1>,2|N<3>,4|C<3>}	O(CC[6]O)	126.9330	0.280	2	126.9330	0.078	2	126.9330	0.078	2	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5,5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	O(CC[6]O)	124.3190	0.000	1	124.3190	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6]O)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	124.7880	0.000	1	124.7880	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)	122.7982	0.342	5	122.7982	0.117	5	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)	124.3120	0.000	1	125.0180	0.997	2	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(COO)(H){4|C<4>,4|H<1>}	O(CC[6]O)	125.7240	0.000	1	125.0180	0.997	2	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]2Ge[6])(C[6]C[6]H)(COO)(H){2|O<2>,6|C<3>}	O(CC[6]O)	125.2180	0.000	1	125.2180	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|O<1>}	O(CC[6]O)	123.0790	0.000	1	123.0790	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(CC[6]O)	125.4960	0.000	1	125.4960	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]C)(COO)(H){1|C<3>,1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)	125.7248	0.925	5	125.7248	0.855	5	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)	123.8750	0.000	1	123.8750	0.000	1	124.4126	1.841	18	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(N[6]C[6,6a]C)(COO)(H){2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	125.8690	0.000	1	125.8690	0.000	1	125.4294	0.914	5	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]C[6,6a]H)(COO)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	125.0780	0.000	1	125.0780	0.000	1	125.4294	0.914	5	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(N[6]O[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	126.4460	0.000	1	126.4460	0.000	1	125.4294	0.914	5	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(COO)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)	125.7980	0.000	1	125.7980	0.000	1	125.4294	0.914	5	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]N[6]H)(OC)(O)	C[6](C[5,6]C[5]2C[6])(N[6]C[6a]C[6])(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)	123.9560	0.000	1	123.9560	0.000	1	125.4294	0.914	5	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)	122.9050	0.000	1	122.9050	0.000	1	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	124.9530	0.000	1	124.9530	0.000	1	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]O)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	122.7650	0.000	1	122.7650	0.000	1	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2N[6])(C[6]C[6]O)(COO)(H){3|C<4>,7|H<1>}	O(CC[6]O)	125.8615	0.330	2	125.8615	0.109	2	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6]2S[6])(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	O(CC[6]O)	123.0390	0.000	1	123.0390	0.000	1	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]O)(COO)(H){3|C<4>,4|H<1>}	O(CC[6]O)	124.4020	0.000	1	124.4020	0.000	1	124.2553	1.883	7	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6,6a]H)(N[6]C[6]C)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.5605	0.156	2	124.5605	0.024	2	123.7710	1.764	4	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[5,6]C[6]2)(N[6]C[6]H)(COO)(H){2|C<3>,3|C<4>,5|H<1>}	O(CC[6]O)	124.1590	0.000	1	124.1590	0.000	1	123.7710	1.764	4	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]N[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]C[6a]C[6])(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	121.8040	0.000	1	121.8040	0.000	1	123.7710	1.764	4	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(COO)(Br){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)	120.5090	0.000	1	120.5090	0.000	1	121.8737	1.404	3	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|C<4>,1|O<2>,2|C<3>}	O(CC[6]O)	122.6410	0.000	1	122.5560	0.014	2	121.8737	1.404	3	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:Br-1:	C-3:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br)	O(CC[6]O)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(Br){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]O)	122.4710	0.000	1	122.5560	0.014	2	121.8737	1.404	3	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(F){1|C<4>,3|H<1>}	O(CC[6]O)	124.6476	0.374	5	124.6476	0.140	5	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(F){3|C<3>,3|H<1>}	O(CC[6]O)	118.9460	0.000	1	118.9460	0.000	1	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(F){1|F<1>,1|H<1>,4|C<3>}	O(CC[6]O)	122.6130	0.000	1	122.6130	0.000	1	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(F){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	120.9220	0.000	1	120.9220	0.000	1	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(COO)(F){1|S<4>,4|C<3>}	O(CC[6]O)	121.2320	0.000	1	121.2320	0.000	1	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(COO)(F){4|C<3>}	O(CC[6]O)	120.4200	0.000	1	120.4200	0.000	1	122.7371	4.903	10	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	125.1820	0.000	1	125.1820	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|C<4>}	O(CC[6]O)	123.9970	0.000	1	123.9970	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[5a]H)(C[6]N[6]O)(COO)(H){2|C<3>,4|C<4>}	O(CC[6]O)	125.1220	0.000	1	125.1220	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6])(COO)(H){1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	124.1030	0.000	1	124.1030	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6,6]H)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	O(CC[6]O)	125.8320	0.000	1	125.8320	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5x3,5x5,21x6]HH)(C[6]C[6]C)(COO)(H){1|C<4>,1|C<6>,4|B<6>}	O(CC[6]O)	123.5655	1.115	2	123.5655	1.243	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CO)(C[6]C[6]O)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.0290	0.000	1	123.0290	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[3x6]H)(COO)(H){1|H<1>,3|C<4>}	O(CC[6]O)	124.9460	0.000	1	124.9460	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(COO)(H){2|C<3>}	O(CC[6]O)	123.1997	1.008	3	123.1997	1.016	3	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]C)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)	124.1513	1.734	4	124.1513	3.005	4	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[5a]H)(C[6]O[6]O)(COO)(H){1|O<2>,3|C<3>}	O(CC[6]O)	122.9030	0.000	1	122.9030	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]C)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)	126.1280	0.000	1	126.1280	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]O[6]O)(COO)(H){4|C<3>}	O(CC[6]O)	123.4390	0.277	2	123.4390	0.077	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.3770	0.000	1	123.3770	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6]O)	124.3390	0.000	1	123.8370	0.504	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>}	O(CC[6]O)	123.3350	0.000	1	123.8370	0.504	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	124.5685	1.237	2	124.5685	1.530	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]O[6]O)(COO)(H){1|C<3>,1|H<1>}	O(CC[6]O)	122.4900	0.000	1	122.4900	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	126.6860	0.000	1	126.6860	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(COO)(H){1|Br<1>,1|O<2>,2|C<3>}	O(CC[6]O)	123.0880	0.000	1	123.0880	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,2|O<2>}	O(CC[6]O)	124.0565	1.404	2	124.3215	0.764	4	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	O(CC[6]O)	124.7310	0.000	1	124.3215	0.764	4	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)(H){1|H<1>,1|N<3>,2|C<4>}	O(CC[6]O)	124.4420	0.000	1	124.3215	0.764	4	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.4085	0.456	4	124.7904	0.885	5	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	126.3180	0.000	1	124.7904	0.885	5	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	124.1250	0.000	1	124.6715	0.597	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	125.2180	0.000	1	124.6715	0.597	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)	124.0120	0.000	1	123.6325	0.288	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(COO)(H){1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)	123.2530	0.000	1	123.6325	0.288	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]N)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	125.3480	0.000	1	125.3480	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	O(CC[6]O)	123.7130	0.000	1	124.1791	0.485	18	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.0860	0.673	3	124.1791	0.485	18	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(COO)(H){3|C<3>,3|H<1>}	O(CC[6]O)	124.2324	0.737	14	124.1791	0.485	18	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5,6]O)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)	125.3800	0.000	1	125.3800	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[5a,6]O)(COO)(H){1|H<1>,5|C<3>}	O(CC[6]O)	124.8250	0.182	2	124.8250	0.033	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6,6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.2925	0.131	2	124.2925	0.017	2	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]O[6]O)(COO)(H){4|C<3>}	O(CC[6]O)	123.1590	0.000	1	123.1590	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	124.2623	0.383	3	124.0825	0.443	13	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]O)(COO)(H){1|N<2>,2|C<3>,2|C<4>}	O(CC[6]O)	124.0285	0.738	10	124.0825	0.443	13	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6a]N[6])(COO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)	123.7920	0.000	1	123.7920	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	124.2440	0.000	1	124.2440	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]O[6]CH)(C[6]C[6]O)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)	125.0050	0.000	1	125.0050	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[5,6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[5,6])(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]O)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.2490	0.000	1	124.2490	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]H)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)	123.8380	0.000	1	123.8380	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(COO)(H){1|C<4>,3|H<1>}	O(CC[6]O)	121.5260	0.000	1	121.5260	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)	121.5390	0.000	1	121.5390	0.000	1	124.1438	1.008	86	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,5,6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	125.8490	0.000	1	125.8490	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(N[6]C[6]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)	124.5160	0.000	1	124.5160	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	126.6600	0.000	1	126.6600	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|C<3>}	O(CC[6]O)	126.6230	0.000	1	126.6230	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]CH)(N[6]C[6]H)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	126.2980	0.000	1	126.2980	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(COO)(H){2|C<3>,2|C<4>}	O(CC[6]O)	124.6383	0.556	3	124.6383	0.309	3	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	124.7425	0.179	2	125.2064	0.328	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)	125.5157	0.531	3	125.2064	0.328	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	124.0180	0.000	1	125.1231	1.103	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,3|C<3>}	O(CC[6]O)	125.3440	0.000	1	125.1231	1.103	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)	125.7230	0.335	2	125.1231	1.103	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)	124.4980	0.000	1	125.1231	1.103	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	125.2780	2.019	2	125.1231	1.103	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)	125.8505	1.117	2	125.8505	1.247	2	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)	125.2660	1.270	4	124.6093	1.879	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|N<3>,2|C<3>}	O(CC[6]O)	122.5600	0.000	1	124.6093	1.879	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]H)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	124.3205	0.586	2	124.6093	1.879	7	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]O)(COO)(H){3|C<3>}	O(CC[6]O)	125.4980	0.000	1	125.4980	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.1240	0.000	1	125.1240	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)	125.2270	0.000	1	124.7717	2.063	3	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	123.1630	0.000	1	124.7717	2.063	3	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.9250	0.000	1	124.7717	2.063	3	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	O(CC[6]O)	123.0930	0.000	1	124.7158	1.528	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	124.4645	0.927	2	124.7158	1.528	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|H<1>,1|S<1>,2|C<4>}	O(CC[6]O)	125.4360	0.000	1	124.7158	1.528	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|P<4>,2|C<4>,2|H<1>}	O(CC[6]O)	126.1210	0.000	1	124.7158	1.528	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)	124.4975	0.986	2	124.9192	0.505	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.3070	0.621	2	124.9192	0.505	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	124.9870	0.000	1	124.9192	0.505	5	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]N)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	123.3250	0.000	1	123.3250	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]S)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	126.3920	0.000	1	126.3920	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.4015	1.049	4	123.4015	1.100	4	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]S[6]H)(COO)(H){1|N<3>,2|H<1>,2|O<1>}	O(CC[6]O)	125.9580	0.000	1	125.9580	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(N[6]N[6]H)(COO)(H){3|C<3>}	O(CC[6]O)	122.7500	0.000	1	122.7500	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]N[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	124.2170	0.000	1	124.2170	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]O[6]HH)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)	126.4650	0.000	1	126.4650	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]S[6]HH)(N[6]C[6]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)	125.0567	1.306	3	125.0567	1.705	3	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	122.9620	0.000	1	122.9620	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	126.2100	0.000	1	126.2100	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)	123.2920	0.000	1	123.4705	0.064	2	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	123.6490	0.000	1	123.4705	0.064	2	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HN)(N[6]C[6]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	O(CC[6]O)	124.2720	0.000	1	124.2720	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]C[6]C)(N[6]C[6]C)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	125.5190	0.000	1	125.5190	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]S)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	122.2630	0.000	1	122.2630	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(ORh)(O)	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(ORh)(O)	C[6](C[6]C[6]CH)(N[6]C[6]Rh)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	119.6810	0.000	1	119.6810	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OW)(O)	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OW)(O)	C[6](C[6]C[6]HH)(N[6]C[6]W)(COO)(H){1|N<3>,2|O<1>}	O(CC[6]O)	121.9920	0.000	1	121.9920	0.000	1	124.7054	1.940	66	124.3172	1.914	205	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6a]O)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6,6a]O)(COO)(OH){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	126.8070	0.000	1	126.8070	0.000	1	126.8070	0.000	1	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-3:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6,6]O)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]O)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[5,6]C[5,5,6]N[5])(COO)(OH){1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	125.1440	0.000	1	125.1440	0.000	1	125.1440	0.000	1	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]C)(COO)(OH){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	O(CC[6]O)	124.2165	0.023	2	124.2165	0.001	2	124.2165	0.001	2	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:N[6]-3:C-3:O-2:	C-3:	C(C[6]C[6,6]N[6]O)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6]N[6]O)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(N[6]C[6,6a]C)(COO)(OH){2|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	124.1520	0.000	1	124.1520	0.000	1	124.1520	0.000	1	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]H)(COO)(OH){1|H<1>,3|C<4>}	O(CC[6]O)	124.3160	0.000	1	124.3160	0.000	1	124.1270	0.071	2	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]O)(COO)(OC){2|H<1>,4|C<3>}	O(CC[6]O)	123.9380	0.000	1	123.9380	0.000	1	124.1270	0.071	2	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:S-2:	C-3:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	O(CC[6]O)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	122.5710	0.000	1	122.1710	0.320	2	122.1710	0.320	2	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:S-2:	C-3:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP)	O(CC[6]O)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(SP){2|C<4>,3|H<1>}	O(CC[6]O)	121.7710	0.000	1	122.1710	0.320	2	122.1710	0.320	2	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-2:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(COO)(CN){1|N<3>,2|C<4>,2|H<1>}	O(CC[6]O)	121.6310	0.000	1	121.6310	0.000	1	121.6310	0.000	1	123.8763	2.431	10	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]O)(CCH)(COO){3|C<4>,5|H<1>}	O(CC[6]O)	125.7110	0.000	1	125.7110	0.000	1	125.7110	0.000	1	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]H)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)	123.6150	0.257	2	123.6150	0.066	2	123.3158	2.927	9	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]H)(COO)2{1|C<4>,2|C<3>}	O(CC[6]O)	124.7365	1.474	2	124.7365	2.174	2	123.3158	2.927	9	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(COO)2{1|C<4>,4|H<1>}	O(CC[6]O)	123.8050	0.607	2	123.8050	0.368	2	123.3158	2.927	9	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|S<4>}	O(CC[6]O)	123.0635	0.818	2	123.0635	0.669	2	123.3158	2.927	9	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]H)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	119.4020	0.000	1	119.4020	0.000	1	123.3158	2.927	9	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6,6a]CH)(C[6]N[6]O)(COO)(NCH){1|S<4>,2|C<3>}	O(CC[6]O)	123.2850	1.264	2	123.2850	1.598	2	123.3405	1.690	4	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NCH){1|C<3>,3|H<1>}	O(CC[6]O)	122.0810	0.000	1	122.0810	0.000	1	123.3405	1.690	4	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(COO)(NNO){1|C<4>,4|H<1>}	O(CC[6]O)	124.7110	0.000	1	124.7110	0.000	1	123.3405	1.690	4	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(N[6]C[5,6]H)(COO)2{1|N<3>,5|C<3>}	O(CC[6]O)	125.0160	0.322	2	125.0160	0.104	2	123.4652	2.419	6	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(COO)2{1|N<2>,2|C<3>}	O(CC[6]O)	122.8715	1.051	2	122.8715	1.106	2	123.4652	2.419	6	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HO)(N[6]C[6]S)(COO)2{1|C<3>,1|S<2>,3|H<1>}	O(CC[6]O)	122.5080	1.881	2	122.5080	3.538	2	123.4652	2.419	6	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-3:N-3:	C-3:	C(C[6]C[6]N[6]N)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]N[6]N)(OC)(O)	C[6](C[6]C[6]HH)(N[6]N[6]C)(COO)(NCH){1|H<1>,2|C<3>}	O(CC[6]O)	123.6360	0.000	1	123.6360	0.000	1	123.6360	0.000	1	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C[6a]-3:C-3:	C-3:	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]N[6])(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6,6a]H)(C[6a]C[6a]2)(COO){3|H<1>,6|C<3>}	O(CC[6]O)	122.0000	0.000	1	122.0000	0.000	1	122.0000	0.000	1	123.4246	2.287	22	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6a]C[6])(OC)(O)	C[6](C[5,6]C[5,6a]C[5]O[6])(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,5|C<3>}	O(CC[6]O)	123.2210	0.000	1	123.2210	0.000	1	123.2210	0.000	1	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<3>,3|H<1>,4|C<4>}	O(CC[6]O)	123.5854	0.701	5	123.3417	0.750	6	123.3417	0.750	6	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[5a]C[6])(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[5a]C[5a]N[5a])(C[6]C[6]HH)(COO){3|C<4>,3|H<1>,4|C<3>}	O(CC[6]O)	122.1230	0.000	1	123.3417	0.750	6	123.3417	0.750	6	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]H)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	124.8250	0.000	1	124.8250	0.000	1	124.2685	0.619	2	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]O)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	123.7120	0.000	1	123.7120	0.000	1	124.2685	0.619	2	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CCHH)(COO){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	124.2090	0.000	1	124.2090	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6,6]O)(CH3)(COO){2|C<4>,3|C<3>}	O(CC[6]O)	123.8375	0.019	2	123.8375	0.000	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	124.5275	0.592	2	124.5275	0.350	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	124.1620	0.000	1	124.1620	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	123.9045	0.721	2	123.9045	0.519	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	125.5060	0.000	1	125.5060	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]O)	124.2890	0.000	1	124.7832	1.375	5	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	125.9160	0.000	1	124.7832	1.375	5	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	126.0390	0.000	1	124.7832	1.375	5	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	123.2880	0.000	1	124.7832	1.375	5	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHH)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	124.3840	0.000	1	124.7832	1.375	5	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]CH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	124.9480	0.000	1	124.9480	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	125.9410	0.000	1	125.9410	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CH3)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	124.8850	0.000	1	124.8850	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CCHH)(COO){1|C<4>,3|H<1>}	O(CC[6]O)	125.9200	0.000	1	125.9200	0.000	1	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]O)(CCHH)(COO){1|C<4>,2|H<1>}	O(CC[6]O)	124.5630	1.093	2	124.5630	1.195	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6a]O)(CCHH)(COO){4|C<3>}	O(CC[6]O)	125.3230	0.338	2	125.3230	0.114	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(CH3)(COO){1|C<4>,3|H<1>}	O(CC[6]O)	123.0875	1.558	2	123.0875	2.427	2	124.5822	0.997	24	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO)	O(CC[6]O)	C(C[6]C[6a]C[6]2)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6a]C[6a]2)(C[6]C[6]HH)(COO){1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	125.8150	0.000	1	125.8150	0.000	1	125.8150	0.000	1	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CH3)(COO){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)	122.7410	0.000	1	122.7410	0.000	1	124.3200	4.986	2	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]N[6]C)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	O(CC[6]O)	125.8990	0.000	1	125.8990	0.000	1	124.3200	4.986	2	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:3:4:3:	3:	C[6]-4:S-2:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(SC[6a])(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CH3)(COS)	O(CC[6]S)	C(C[6]C[6]2C)(SC[6a])(O)	C[6](C[6]C[6,6a]CH)(C[6]O[6]O)(CH3)(COS){2|C<3>}	O(CC[6]S)	121.4520	0.000	1	121.4520	0.000	1	121.4520	0.000	1	124.2618	1.423	37	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	O(CC[6]N)	121.6980	0.000	1	121.6980	0.000	1	122.4380	1.095	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	123.1780	0.000	1	123.1780	0.000	1	122.4380	1.095	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[3,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6,6a]C[6a]H)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)	126.2030	0.000	1	126.2030	0.000	1	124.9185	3.300	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[3,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[3,6]C[6]H)(OC)(O)	C[6](C[3,6]C[3,6]O[3]H)(C[6]C[6a]C[6]H)(COO)(H){1|N<3>,1|O<1>,3|C<3>}	O(CC[6]O)	123.6340	0.000	1	123.6340	0.000	1	124.9185	3.300	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[3x6]2H)(C[6]C[6]HH)(COO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	126.1265	0.404	2	126.1265	0.163	2	126.0460	0.101	3	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[3x6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[3x6]C[6]H)(OC)(O)	C[6](C[3x6]C[5,3x6]C[5,6,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]O)	125.8850	0.000	1	125.8850	0.000	1	126.0460	0.101	3	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[4x6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[4x6]C[6]H)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]CC)(COO)(H){2|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	126.5290	0.000	1	126.5290	0.000	1	126.5290	0.000	1	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5,6]C[5,6a]C[5])(C[6]C[6]CH)(COO)(H){2|C<3>,2|C<4>,2|N<3>,4|H<1>}	O(CC[6]O)	125.7200	0.000	1	125.7200	0.000	1	124.7675	1.815	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,5,6]C[6]H)(OC)(O)	C[6](C[5,5,6]C[5,5]N[5,6]N[5])(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	123.8150	0.000	1	123.8150	0.000	1	124.7675	1.815	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6,6]C[6,6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[5,6a]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|N<3>,3|C<3>,3|C<4>,5|H<1>}	O(CC[6]O)	127.9450	0.000	1	127.9450	0.000	1	127.9450	0.000	1	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6,6]C[6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6,6]C[6]H)(OC)(O)	C[6](C[5,6,6]C[5,6,6]C[6]O[5])(C[6]C[6]CC)(COO)(H){2|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	127.6575	0.241	2	127.6575	0.058	2	127.6575	0.058	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])2(COO)(H){1|O<2>,2|N<3>,2|O<1>,7|C<3>}	O(CC[6]O)	125.3630	0.000	1	125.3630	0.000	1	124.2304	0.595	5	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[5,6]C[5,6]C[5]H)(COO)(H){1|O<1>,2|C<4>,2|N<3>,3|C<3>,3|H<1>}	O(CC[6]O)	124.4090	0.000	1	124.4090	0.000	1	124.2304	0.595	5	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|N<3>,2|C<3>,2|C<4>,2|O<1>,2|O<2>,3|H<1>}	O(CC[6]O)	123.7300	0.000	1	123.7933	0.247	3	124.2304	0.595	5	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]2H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[5,6]C[5]2C[6])(COO)(H){1|N<2>,1|O<2>,2|C<3>,2|C<4>,2|N<3>,2|O<1>,3|H<1>}	O(CC[6]O)	123.8250	0.699	2	123.7933	0.247	3	124.2304	0.595	5	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6,6]C[6,6]O[6]H)(COO)(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	O(CC[6]O)	124.0040	0.000	1	124.0040	0.000	1	125.2351	2.195	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,1|O<2>,2|H<1>,4|C<4>}	O(CC[6]O)	124.5190	0.000	1	125.6035	2.352	2	125.2351	2.195	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6,6]C[6,6]C[6]C)(COO)(H){1|C<3>,1|O<1>,2|H<1>,2|O<2>,4|C<4>}	O(CC[6]O)	126.6880	0.000	1	125.6035	2.352	2	125.2351	2.195	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(COO)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6]O)	124.0550	0.581	2	124.0550	0.338	2	125.2351	2.195	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(COO)(H){3|C<4>}	O(CC[6]O)	125.9487	1.659	4	125.9487	2.753	4	125.2351	2.195	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	125.4920	0.000	1	125.4920	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	125.3385	3.672	2	125.3385	13.484	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,5]N[5,6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	124.3230	0.000	1	124.3230	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)	125.4955	0.115	2	125.4955	0.013	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3,6]CH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	125.5780	0.000	1	125.5780	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	124.5590	1.414	2	124.5590	2.000	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6,6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	126.3135	1.009	2	126.3135	1.018	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]2H)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	125.7220	0.604	2	125.7220	0.365	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(COO)(H){1|Si<4>,1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	124.1530	0.000	1	124.1530	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	O(CC[6]O)	124.3330	0.000	1	124.7390	0.749	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	124.1510	0.000	1	124.7390	0.749	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	125.7330	0.000	1	124.7390	0.749	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	124.6803	0.629	3	124.5848	0.811	6	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	124.2150	1.660	2	124.5848	0.811	6	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	125.0380	0.000	1	124.5848	0.811	6	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]O[6]HO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	124.7690	0.000	1	124.7690	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]CH)(COO)(H){1|N<3>,1|O<1>,1|O<2>,5|C<3>}	O(CC[6]O)	125.5010	0.000	1	125.5010	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6]O)	125.3440	0.000	1	125.3440	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(COO)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6]O)	125.0180	0.000	1	125.0180	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6,6a]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)	123.9557	0.840	3	123.9557	0.706	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CC)(COO)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6]O)	125.6180	0.000	1	125.6180	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>,3|C<3>}	O(CC[6]O)	125.2320	0.000	1	124.8255	0.330	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	124.4190	0.000	1	124.8255	0.330	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	124.2640	0.000	1	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|O<1>,3|C<3>}	O(CC[6]O)	125.0920	0.000	1	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)	125.1180	0.000	1	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|Cl<1>,1|N<3>,2|O<1>,3|C<3>}	O(CC[6]O)	125.7435	0.046	2	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|N<3>,2|O<1>,4|C<3>}	O(CC[6]O)	124.9950	0.000	1	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(H){1|O<1>,2|H<1>,2|N<3>,3|C<3>}	O(CC[6]O)	124.9720	0.000	1	125.1326	0.258	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HN)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[6]O)	123.3580	0.000	1	123.3580	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]N[6,6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<4>,3|C<3>}	O(CC[6]O)	124.0310	1.164	2	124.0310	1.355	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]CH)(COO)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	O(CC[6]O)	125.6520	0.000	1	125.6520	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(COO)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6]O)	124.1080	0.000	1	124.1080	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|S<2>,2|C<3>,3|C<4>}	O(CC[6]O)	124.4480	0.000	1	124.4480	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)	121.9590	0.000	1	121.9590	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5,6a]N[5,6]O)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,3|C<3>}	O(CC[6]O)	125.7400	0.000	1	125.7400	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,1|O<2>,2|H<1>,3|C<3>,3|C<4>}	O(CC[6]O)	125.5460	0.000	1	125.5949	0.678	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	125.3850	1.036	3	125.5949	0.678	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[5,6]HH)(COO)(H){1|N<3>,2|H<1>,3|C<4>,4|C<3>}	O(CC[6]O)	125.8210	0.904	3	125.5949	0.678	7	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,4|C<3>,4|H<1>}	O(CC[6]O)	125.0746	0.396	7	125.1328	0.130	10	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){1|C<4>,4|C<3>,5|H<1>}	O(CC[6]O)	125.1100	0.030	2	125.1328	0.130	10	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]N[5])(C[6]C[6]HH)(COO)(H){2|C<4>,4|C<3>,4|H<1>}	O(CC[6]O)	125.5860	0.000	1	125.1328	0.130	10	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>,2|O<1>}	O(CC[6]O)	125.3590	0.000	1	125.5350	0.062	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[5]C[6]S[5])(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	O(CC[6]O)	125.7110	0.000	1	125.5350	0.062	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]C[6]O[5]2)(C[6]C[6]HH)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	126.5555	1.962	2	126.5555	3.850	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,3|H<1>}	O(CC[6]O)	120.3620	0.000	1	124.1140	6.839	5	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){1|I<1>,3|C<4>,4|H<1>}	O(CC[6]O)	123.6380	0.000	1	124.1140	6.839	5	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,4|H<1>}	O(CC[6]O)	126.4425	1.422	2	124.1140	6.839	5	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	123.6850	0.000	1	124.1140	6.839	5	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.3210	0.000	1	124.3210	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(COO)(H){2|C<4>,2|H<1>}	O(CC[6]O)	125.2863	0.092	3	125.2863	0.009	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OC[5])(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OC[5])(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	126.4140	0.000	1	126.4140	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)	123.9650	0.000	1	123.9650	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|Br<1>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	123.6580	0.000	1	123.5420	0.072	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	123.2350	0.000	1	123.5420	0.072	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	123.7330	0.000	1	123.5420	0.072	3	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,5|H<1>}	O(CC[6]O)	124.4700	0.000	1	124.4700	0.000	1	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6]H)(OH)(O)	C[6](C[5,6]N[5,6]C[5]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	123.6855	0.728	2	123.6855	0.529	2	124.9002	1.389	86	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(OH)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H)	O(CC[6]O)	C(C[6]C[5,6]C[6,6]H)(OH)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[5,6]C[5,6]C[5]H)(COO)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	123.7850	0.000	1	123.7850	0.000	1	123.7850	0.000	1	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)	125.1380	0.000	1	125.4415	0.184	2	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]C)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	125.7450	0.000	1	125.4415	0.184	2	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	123.9170	0.000	1	123.9170	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6,6]C[6]O)(C[6]C[6]CH)(COO)(H){1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	124.1700	0.000	1	124.1700	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6]O)	125.2820	0.000	1	125.2820	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(COO)(H){1|C<4>,2|C<3>}	O(CC[6]O)	125.7090	0.000	1	125.7090	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]CC)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	127.5510	0.000	1	127.5510	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)	124.6885	0.303	2	124.7719	0.401	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	124.7234	0.857	5	124.7719	0.401	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	O(CC[6]O)	124.9765	0.260	2	124.7719	0.401	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5,6]C[6a]H)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)	124.2080	0.000	1	124.2080	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5]C[6]H)(COO)(H){1|C<3>,2|O<2>,3|C<4>,5|H<1>}	O(CC[6]O)	125.1360	0.000	1	125.1360	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	125.7140	0.000	1	125.7140	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(COO)(H){1|C<3>,2|C<4>,5|H<1>}	O(CC[6]O)	125.2870	0.000	1	125.2870	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)	125.6560	0.699	2	125.2274	0.642	14	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	125.2165	0.658	2	125.2274	0.642	14	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	125.7507	0.269	3	125.2274	0.642	14	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	124.8837	0.936	7	125.2274	0.642	14	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	126.7840	1.528	4	125.9051	2.353	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)	125.8325	1.838	2	125.9051	2.353	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	124.7817	0.883	3	125.9051	2.353	9	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6a]C[6]H)(COO)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)	124.5440	0.000	1	124.5440	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[3x6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	125.7640	0.000	1	125.7640	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OC)(O)	C[6](C[6,6]N[5,3x6]C[6,6a]H)(C[6]N[6]CH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	126.3020	0.000	1	126.3020	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	123.1000	0.475	2	123.1000	0.226	2	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	O(CC[6]O)	122.8380	0.000	1	124.3902	1.274	5	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(CC[6]O)	124.8660	0.000	1	124.3902	1.274	5	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	O(CC[6]O)	125.3010	0.000	1	124.3902	1.274	5	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	125.3720	0.000	1	124.3902	1.274	5	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(H){3|C<4>,5|H<1>}	O(CC[6]O)	123.5740	0.000	1	124.3902	1.274	5	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6]C[6a]C[6])(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6]O)	121.2810	0.000	1	121.2810	0.000	1	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]C[6]H)(OH)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.8840	0.270	2	123.8840	0.073	2	125.0168	1.508	56	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]S[6]H)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6,6]S[6]H)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(S[6]N[6,6]OO)(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)	125.6430	0.000	1	125.6430	0.000	1	125.6430	0.000	1	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Br-1:	C-3:	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br)	O(CC[6]O)	C(C[6]C[6]2Br)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(Br){1|C<3>,3|H<1>}	O(CC[6]O)	122.2120	3.198	2	122.2120	10.224	2	121.6737	5.982	3	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Br-1:	C-3:	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br)	O(CC[6]O)	C(C[6]C[6]2Br)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(Br){1|C<4>,4|H<1>}	O(CC[6]O)	120.5970	0.000	1	120.5970	0.000	1	121.6737	5.982	3	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Cl-1:	C-3:	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6]2Cl)(OC)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]HO)(COO)(Cl){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	124.9500	0.000	1	124.9500	0.000	1	124.0645	1.568	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:Cl-1:	C-3:	C(C[6]C[6]2Cl)(OC[6])(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl)	O(CC[6]O)	C(C[6]C[6]2Cl)(OC[6])(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]HH)(COO)(Cl){2|C<3>,2|H<1>}	O(CC[6]O)	123.1790	0.000	1	123.1790	0.000	1	124.0645	1.568	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(F){3|C<3>,4|H<1>}	O(CC[6]O)	120.3570	0.000	1	120.3570	0.000	1	121.8390	4.393	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:F-1:	C-3:	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F)	O(CC[6]O)	C(C[6]C[6]2F)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HO)(COO)(F){1|S<4>,4|C<3>}	O(CC[6]O)	123.3210	0.000	1	123.3210	0.000	1	121.8390	4.393	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[3,6]C[6a]H)(C[6]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)	125.2630	0.000	1	125.2630	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]O)	125.3640	0.000	1	124.3540	0.987	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	124.3750	0.000	1	124.3540	0.987	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	O(CC[6]O)	122.9990	0.000	1	124.3540	0.987	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	124.6780	0.000	1	124.3540	0.987	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CO)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.2465	0.138	2	126.2465	0.019	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5]N[6]H)(C[6]C[6,6a]HO)(COO)(H){1|Fe<10>,1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	126.0680	0.000	1	126.0680	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	124.8813	0.331	3	124.8813	0.110	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]N[6]H)(COO)(H){1|H<1>,6|C<3>}	O(CC[6]O)	123.5530	0.000	1	123.5530	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]O[6]CH)(COO)(H){1|S<2>,3|C<3>}	O(CC[6]O)	124.3470	0.000	1	124.3470	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	123.5880	0.000	1	123.5880	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]CO)(COO)(H){1|S<2>,2|C<3>,4|H<1>}	O(CC[6]O)	124.0110	0.000	1	124.0110	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.5940	0.000	1	124.5940	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6,6]HH)(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)	123.6740	0.000	1	123.6740	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CN)(COO)(H){4|C<3>}	O(CC[6]O)	124.8490	0.000	1	124.8490	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)	123.4940	0.000	1	124.1420	0.840	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]O[6]CO)(COO)(H){4|C<3>}	O(CC[6]O)	124.7900	0.000	1	124.1420	0.840	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]Br2)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	123.7680	0.000	1	123.7680	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(COO)(H){1|C<3>,1|N<4>,3|H<1>}	O(CC[6]O)	124.0875	0.414	2	124.0875	0.171	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.7560	0.000	1	125.7560	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)	125.2367	1.086	6	124.7843	1.031	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	124.1393	0.430	3	124.7843	1.031	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	125.1880	0.000	1	124.7843	1.031	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|C<3>,3|C<4>}	O(CC[6]O)	123.6010	0.000	1	124.7843	1.031	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]B[5]H)(C[6]C[5a]N[6]H)(COO)(H){1|H<1>,2|O<2>,4|C<3>}	O(CC[6]O)	124.4660	0.000	1	124.4660	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]HP)(COO)(H){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)	125.9540	0.000	1	125.9540	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	O(CC[6]O)	125.7030	0.000	1	125.7030	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	125.7200	0.000	1	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.7720	0.000	1	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	124.8420	0.000	1	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	125.4767	1.434	4	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|N<4>,4|H<1>}	O(CC[6]O)	124.5850	0.000	1	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	125.1230	0.000	1	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	125.9185	0.189	2	125.2533	1.034	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]O)	123.4105	0.194	2	124.0373	1.198	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	125.2910	0.000	1	124.0373	1.198	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	125.9050	0.000	1	125.9050	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(COO)(H){1|H<1>,3|C<4>}	O(CC[6]O)	124.9267	0.774	4	124.9267	0.600	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[6]O)	125.5360	0.277	2	125.2747	0.214	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|N<3>,2|H<1>}	O(CC[6]O)	125.0135	0.540	2	125.2747	0.214	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(COO)(H){2|H<1>,3|C<3>}	O(CC[6]O)	127.7650	0.000	1	127.7650	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,1|N<2>,1|O<2>,2|H<1>}	O(CC[6]O)	124.6130	0.000	1	125.0792	0.906	5	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	125.1958	1.057	4	125.0792	0.906	5	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	124.9765	0.730	2	125.6988	1.189	8	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.1035	1.843	2	125.6988	1.189	8	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)	126.3575	0.548	4	125.6988	1.189	8	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	126.5130	0.000	1	126.5130	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	124.1710	0.000	1	124.1710	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	O(CC[6]O)	125.2390	0.000	1	125.2390	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]O)	128.4700	0.000	1	128.4700	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(COO)(H){1|C<4>,1|H<1>,1|I<1>}	O(CC[6]O)	124.1100	0.000	1	124.1100	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	124.6980	0.341	2	124.9860	1.310	9	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	O(CC[6]O)	125.0280	0.298	2	124.9860	1.310	9	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	O(CC[6]O)	124.8015	0.909	2	124.9860	1.310	9	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	125.2730	2.118	3	124.9860	1.310	9	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(H){1|H<1>,2|C<2>,3|C<3>}	O(CC[6]O)	123.5610	0.000	1	123.5610	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<2>,2|C<3>}	O(CC[6]O)	122.2960	0.610	2	123.9099	1.956	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	O(CC[6]O)	125.3920	0.000	1	123.9099	1.956	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	124.1980	0.000	1	123.9099	1.956	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(COO)(H){3|H<1>,4|C<3>}	O(CC[6]O)	124.3957	1.258	3	123.9099	1.956	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.1000	0.000	1	124.1000	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HN)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	122.5330	0.000	2	122.5330	0.000	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)(H){1|H<1>,1|O<2>,6|C<3>}	O(CC[6]O)	123.2070	0.000	1	123.2070	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){1|C<4>,4|C<3>}	O(CC[6]O)	125.4910	0.800	4	125.7342	0.775	5	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HH)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.7070	0.000	1	125.7342	0.775	5	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(H){2|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	124.1790	0.000	2	124.1790	0.000	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(COO)(H){1|O<1>,4|C<3>}	O(CC[6]O)	125.8510	0.000	1	125.8510	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6]HH)(COO)(H){3|C<3>,4|H<1>}	O(CC[6]O)	125.2340	0.000	1	125.2340	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HN)(COO)(H){1|H<1>,4|C<3>}	O(CC[6]O)	123.6650	0.000	1	123.6650	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[5a,6]CO)(COO)(H){1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	125.3740	0.146	2	125.3740	0.021	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]CO)(COO)(H){2|H<1>,3|C<3>}	O(CC[6]O)	124.2186	1.238	7	124.2186	1.533	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6,6]HH)(COO)(H){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	125.4700	0.000	1	125.4700	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	O(CC[6]O)	123.7170	0.000	1	123.7170	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<3>,3|C<3>}	O(CC[6]O)	124.6680	0.000	1	124.6680	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]N[6]HH)(C[6]O[6]CH)(COO)(H){1|C<3>}	O(CC[6]O)	124.6040	0.000	1	124.6040	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC)(O)	C[6](C[6]Si[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	126.2800	0.000	1	126.2800	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[3,6])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[3,6])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	128.4250	0.000	1	128.4250	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[5])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	126.1870	0.000	1	126.1870	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[6])(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	123.8470	0.230	4	123.8470	0.053	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<3>,1|O<2>,2|H<1>}	O(CC[6]O)	126.6960	0.000	1	126.6960	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	127.1640	0.147	2	126.3467	2.015	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OC[6a])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|C<4>}	O(CC[6]O)	124.7120	0.000	1	126.3467	2.015	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	117.5490	0.000	1	117.5490	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OCo)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	117.6060	0.000	1	117.6060	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OCu)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OCu)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	117.0180	0.000	1	117.0180	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.3810	1.134	2	123.3810	1.286	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	O(CC[6]O)	125.3100	0.000	1	125.3100	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[5a]C[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,1|N<2>,1|N<3>,4|H<1>}	O(CC[6]O)	122.8670	0.229	2	122.8670	0.052	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	122.6450	0.486	2	122.6450	0.237	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	123.8990	0.000	1	123.7343	0.222	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	123.6793	0.561	3	123.7343	0.222	4	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.7110	0.000	1	123.4657	0.621	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6]HH)2(COO)(H){2|H<1>,3|C<4>}	O(CC[6]O)	123.3430	1.073	2	123.4657	0.621	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)(H){1|O<1>,2|C<3>}	O(CC[6]O)	123.3550	0.000	1	123.3550	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(COO)(H){1|H<1>,2|C<3>}	O(CC[6]O)	124.0910	0.000	1	124.0910	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.2470	0.000	1	125.2470	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]CO)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	123.6150	0.000	1	123.6150	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	119.5720	0.000	1	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	123.6569	1.635	14	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	122.3372	1.304	4	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)	126.1360	0.000	1	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	124.3264	0.840	17	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(H){2|C<4>,3|H<1>}	O(CC[6]O)	120.4345	0.545	2	123.6069	2.883	39	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.1620	1.171	2	122.9857	1.076	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,3|H<1>}	O(CC[6]O)	122.1660	0.808	4	122.9857	1.076	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)	122.2390	0.000	1	122.9857	1.076	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	123.9040	0.500	4	122.9857	1.076	11	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]CN)(C[6]C[6]HH)(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	123.9420	0.000	1	123.9420	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(H){1|C<4>,1|N<4>,3|H<1>}	O(CC[6]O)	126.1260	0.000	1	126.1260	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	123.7560	0.000	1	123.8677	0.128	6	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	123.8900	0.395	5	123.8677	0.128	6	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HP)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	123.0470	0.000	1	123.0470	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|Br<1>,1|C<4>,1|H<1>}	O(CC[6]O)	122.3350	0.000	1	122.0667	2.925	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CC)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)	121.9325	2.396	2	122.0667	2.925	3	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<3>,4|H<1>}	O(CC[6]O)	124.4920	0.000	1	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]O)	122.6300	0.134	2	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	125.4430	0.000	1	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	123.4593	1.020	63	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,3|C<3>}	O(CC[6]O)	113.0240	0.000	1	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	123.4667	1.555	41	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<3>,4|H<1>}	O(CC[6]O)	124.1220	1.379	4	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|N<4>,4|H<1>}	O(CC[6]O)	122.6851	1.379	9	123.3520	2.506	122	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HO)(C[6]O[6]CH)(COO)(H){1|C<4>,2|H<1>}	O(CC[6]O)	122.7490	0.000	1	122.7490	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6]HS)(C[6]N[6]HH)(COO)(H){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]O)	121.4800	0.000	1	121.4800	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CC)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	124.6960	0.000	1	124.6960	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.3648	0.925	4	123.6946	0.613	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OH)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	124.1343	0.221	3	123.6946	0.613	7	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OMn)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OMn)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	119.2010	0.000	1	119.2010	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(ON[5])(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(ON[5])(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	129.5680	0.000	1	129.5680	0.000	1	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(OZn)(O)	C[6](C[6]C[6]HH)2(COO)(H)	O(CC[6]O)	C(C[6]C[6]2H)(OZn)(O)	C[6](C[6]C[6]HH)2(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	119.8085	2.166	2	119.8085	4.691	2	123.9233	3.062	354	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]CH)(COO)(H){1|H<1>,3|C<3>}	O(CC[6]O)	125.5620	0.000	1	125.5620	0.000	1	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.4210	0.164	2	123.4210	0.027	2	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]HH)(COO)(H){2|H<1>,4|C<3>}	O(CC[6]O)	124.2170	0.000	1	124.2170	0.000	1	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]CH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	124.9000	0.000	1	124.9000	0.000	1	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]HH)(COO)(H){2|C<3>,2|H<1>}	O(CC[6]O)	122.8400	0.000	2	122.8400	0.000	2	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	124.3270	0.000	1	124.1620	0.054	2	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]HH)(COO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.9970	0.000	1	124.1620	0.054	2	123.9472	0.846	9	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){1|H<1>,1|S<2>,4|C<3>}	O(CC[6]O)	124.4525	0.206	2	124.4525	0.042	2	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	124.5790	0.000	1	124.5790	0.000	1	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[6]O)	123.7765	0.966	4	123.6813	0.639	6	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]O)	123.8680	0.000	1	123.6813	0.639	6	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(COO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.1140	0.000	1	123.6813	0.639	6	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H)	O(CC[6]O)	C(C[6]C[6]S[6]H)(OC)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(COO)(H){3|C<3>,3|C<4>}	O(CC[6]O)	124.1340	0.355	2	124.1340	0.126	2	123.9855	0.475	11	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OIr)(O)	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OIr)(O)	C[6](N[6]C[6]IrH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	119.3210	0.000	1	119.3210	0.000	1	120.6803	1.147	6	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OOs)(O)	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OOs)(O)	C[6](N[6]C[6]OsH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	120.6170	0.000	1	120.6170	0.000	1	120.6803	1.147	6	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OPt)(O)	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OPt)(O)	C[6](N[6]C[6]PtH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	121.1275	1.521	2	121.1275	2.313	2	120.6803	1.147	6	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	N[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(ORu)(O)	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(ORu)(O)	C[6](N[6]C[6]RuH)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	120.9445	1.015	2	120.9445	1.030	2	120.6803	1.147	6	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:O-2:O-1:	Si[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]Si[6]C[6]H)(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H)	O(CC[6]O)	C(C[6]Si[6]C[6]H)(OC)(O)	C[6](Si[6]C[6a]C[6]C)(C[6]C[6]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	125.5140	0.000	1	125.5140	0.000	1	125.5140	0.000	1	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:1:	3:	C[6]-4:S-2:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(SC)(O)	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H)	O(CC[6]S)	C(C[6]C[5,6]C[6]H)(SC)(O)	C[6](C[5,6]C[5,6a]C[5,6]O)(C[6]C[6]HH)(COS)(H){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]S)	124.7675	0.534	2	124.7675	0.285	2	124.7675	0.285	2	124.2004	2.914	561	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:N-2:	C-3:	C(C[6]C[5,6]C[6]N)(OC)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC)	O(CC[6]O)	C(C[6]C[5,6]C[6]N)(OC)(O)	C[6](C[5,6]C[6]S[5]2)(C[6]C[6a]C[6]H)(COO)(NC){2|C<4>,2|H<1>,4|C<3>}	O(CC[6]O)	124.0910	0.000	1	124.0910	0.000	1	124.0910	0.000	1	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[5,6]HO)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)	121.6050	0.000	1	121.6050	0.000	1	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)	125.3990	0.000	1	123.7635	5.350	2	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HH)(COO)(OH){3|C<3>,4|C<4>}	O(CC[6]O)	122.1280	0.000	1	123.7635	5.350	2	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){2|C<3>,5|C<4>}	O(CC[6]O)	125.0178	0.595	4	125.0002	0.591	8	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,5,6]N[5]H)(C[6]C[6,6]HO)(COO)(OH){3|C<3>,4|C<4>}	O(CC[6]O)	124.9827	1.012	4	125.0002	0.591	8	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(COO)(OH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	O(CC[6]O)	122.8750	0.000	1	122.8750	0.000	1	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5,6a]N[5a,6]C[5])(C[6]C[5,6]HH)(COO)(OH){1|N<3>,1|O<1>,6|C<3>}	O(CC[6]O)	124.0275	0.261	4	124.0275	0.068	4	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]HH)(COO)(OH){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	123.9380	0.000	2	123.9380	0.000	2	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi)	O(CC[6]O)	C(C[6]C[5,6]C[6]O)(OC)(O)	C[6](C[5,6]O[5,6]C[5]C)(C[6]C[6]HH)(COO)(OSi){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	123.3550	0.000	1	123.3550	0.000	1	124.1763	1.369	19	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)(CN){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	123.7410	0.000	1	123.7410	0.000	1	123.7410	0.000	1	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6]O)	125.8140	0.624	2	125.1267	1.612	3	125.1267	1.612	3	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6,6]C[6]O)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)(OH){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	123.7520	0.000	1	125.1267	1.612	3	125.1267	1.612	3	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(CN){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]O)	123.7060	0.000	1	123.7060	0.000	1	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(CN){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	122.6620	0.000	1	122.6620	0.000	1	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6]CH)(COO)(CN){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	122.9630	0.000	1	122.9630	0.000	1	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)(CN){1|C<2>,1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	121.2930	0.000	1	121.2930	0.000	1	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){1|C<2>,1|C<4>,1|H<1>,4|C<3>}	O(CC[6]O)	124.2540	0.000	1	123.7280	0.553	2	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(CN){5|C<3>}	O(CC[6]O)	123.2020	0.000	1	123.7280	0.553	2	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,1|H<1>,6|C<3>}	O(CC[6]O)	124.3500	0.000	1	123.5433	1.257	3	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<2>,1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	122.2630	0.000	1	123.5433	1.257	3	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(CN){1|C<4>,4|C<3>,4|H<1>}	O(CC[6]O)	124.0170	0.000	1	123.5433	1.257	3	123.1900	1.027	9	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NS){1|C<3>,3|H<1>}	O(CC[6]O)	124.6330	0.000	1	124.6330	0.000	1	124.4473	0.042	3	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NC)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NC){4|H<1>,5|C<3>}	O(CC[6]O)	124.3545	0.179	2	124.3545	0.032	2	124.4473	0.042	3	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[3,6]HH)(C[6]C[6]HH)(COO)(OSi){1|H<1>,2|C<4>,2|O<2>}	O(CC[6]O)	124.6450	0.000	1	124.6450	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	123.1370	0.000	1	123.1370	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OC){1|C<4>,1|H<1>,1|O<2>,2|F<1>}	O(CC[6]O)	124.5900	0.000	2	124.5900	0.000	2	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	122.5220	0.037	2	122.5220	0.001	2	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(COO)(OH){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	122.3440	0.000	1	122.3440	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]FeH)(C[6]C[6]HO)(COO)(OH){1|C<4>,2|H<1>}	O(CC[6]O)	124.8455	0.095	2	124.8455	0.009	2	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	123.0480	0.000	1	123.0480	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OC)(O)	C[6](C[6]C[6a]C[6]C)(C[6]C[6]HH)(COO)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(CC[6]O)	124.0900	0.000	1	124.0900	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(OH)	O(CC[6]O)	C(C[6]C[6]2O)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(OH){1|C<4>,4|H<1>}	O(CC[6]O)	123.7670	0.000	1	123.7670	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:2:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(OPt)(O)	C[6](C[6]C[6]HH)2(COO)(OPt)	O(CC[6]O)	C(C[6]C[6]2O)(OPt)(O)	C[6](C[6]C[6]HH)2(COO)(OPt){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]O)	122.2680	0.000	1	122.2680	0.000	1	123.6318	1.051	13	123.9149	1.274	49	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NC[6])(O)	C[6](C[6]O[6]HH)2(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NC[6])(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	O(CC[6]N)	122.2210	0.000	1	122.2210	0.000	1	122.2210	0.000	1	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[4x6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[4x6]C[6]C)(OC)(O)	C[6](C[4x6]C[3x6]C[6,6]O[6,6])(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	124.5940	1.587	2	124.5940	2.518	2	124.5940	2.518	2	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5,6]-4:C[6a]-3:C-3:	C-3:	C(C[6]C[5,6]2C[6a])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)2(C[6a]C[6a]2)(COO)	O(CC[6]O)	C(C[6]C[5,6]2C[6a])(OH)(O)	C[6](C[5,6]C[5,6]C[5]H)2(C[6a]C[6a]2)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|C<3>,4|H<1>}	O(CC[6]O)	123.2490	0.000	1	123.2490	0.000	1	123.2490	0.000	1	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[5]-4:C[6]-3:C-3:	C-3:	C(C[6]C[5,6]C[5]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]O)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[5]C[6])(OC)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5]C[5]2H)(C[6]C[6]O)(COO){1|O<2>,2|C<3>,4|C<4>,5|H<1>}	O(CC[6]O)	124.6970	0.000	1	124.6970	0.000	1	124.6970	0.000	1	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[3]C[6]H)(COO)2{1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	O(CC[6]O)	124.0745	2.261	2	124.0745	5.110	2	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,3|H<1>}	O(CC[6]O)	125.6590	0.501	2	125.6590	0.251	2	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,4|C<4>}	O(CC[6]O)	124.7095	1.727	4	124.7095	2.982	4	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]CH)(COO)2{1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	O(CC[6]O)	121.9820	0.327	2	121.9820	0.107	2	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<3>}	O(CC[6]O)	124.4990	0.105	2	123.8838	0.883	6	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6]C[6]HH)(COO)2{1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)	123.5763	1.044	4	123.8838	0.883	6	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[5,6]HH)(COO)2{1|H<1>,2|C<3>,2|C<4>}	O(CC[6]O)	124.3150	0.113	2	124.3150	0.013	2	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6a]O[5,6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,3|C<3>}	O(CC[6]O)	124.2837	0.892	9	124.2837	0.796	9	124.1761	1.579	27	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6,6a]C[6]H)(C[6]C[6]HO)(COO)2{1|C<4>,2|C<3>,4|H<1>}	O(CC[6]O)	123.9830	0.164	2	123.9830	0.027	2	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.7240	1.317	4	124.7240	1.735	4	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(COO)2{2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	126.1030	0.085	2	126.1030	0.007	2	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCN)(COO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	124.3640	0.000	1	124.3640	0.000	1	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,1|N<2>,3|C<3>}	O(CC[6]O)	125.4900	0.164	2	125.4900	0.027	2	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|C<3>,2|H<1>,2|O<2>}	O(CC[6]O)	124.4040	1.064	12	124.4040	1.132	12	124.6635	1.139	23	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|P<4>}	O(CC[6]O)	125.5855	0.453	2	125.5321	0.057	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	O(CC[6]O)	125.5385	0.153	2	125.5321	0.057	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|C<4>,1|H<1>,2|C<3>}	O(CC[6]O)	125.4835	0.310	2	125.5321	0.057	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(COO)2{1|H<1>,2|C<3>}	O(CC[6]O)	125.5210	0.253	2	125.5321	0.057	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5,6]HH)2(CHH)(COO){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.3860	0.000	1	125.3860	0.000	1	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]CH)(C[6]C[6]HH)(COO)2{1|H<1>,1|N<3>,2|C<3>}	O(CC[6]O)	124.3885	0.879	4	124.3885	0.773	4	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]HH)(COO)2{1|H<1>,5|C<3>}	O(CC[6]O)	126.0135	0.081	2	126.0135	0.007	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6]HH)(COO)2{1|O<2>,2|C<3>}	O(CC[6]O)	123.4365	2.085	2	123.4365	4.348	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6,6a]HH)(COO)2{3|C<3>}	O(CC[6]O)	124.0678	1.267	6	124.0678	1.606	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(CC[6]O)	125.4815	1.791	2	124.4522	1.395	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(COO)2{1|O<2>,2|C<3>}	O(CC[6]O)	123.9375	0.443	4	124.4522	1.395	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.2605	0.886	2	123.9095	0.708	4	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]O[6]H)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,1|S<2>,2|H<1>}	O(CC[6]O)	123.5585	0.920	2	123.9095	0.708	4	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	124.4638	2.089	4	124.5217	2.080	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.1015	0.674	2	124.5217	2.080	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CC)(COO)2{1|C<3>,2|C<4>,2|H<1>}	O(CC[6]O)	125.0580	0.266	2	124.5217	2.080	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.7062	0.805	6	124.9287	0.492	10	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,1|O<2>,2|C<4>}	O(CC[6]O)	125.3520	0.402	2	124.9287	0.492	10	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(COO)2{1|C<3>,3|C<4>}	O(CC[6]O)	125.1730	0.496	2	124.9287	0.492	10	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[5,6]HH)(COO)2{4|C<3>}	O(CC[6]O)	125.1540	0.106	2	125.1540	0.011	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CH)(COO)2{1|H<1>,3|C<3>}	O(CC[6]O)	124.8187	0.462	4	124.8187	0.213	4	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<2>,2|C<3>}	O(CC[6]O)	125.5295	0.408	2	124.2397	2.684	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>}	O(CC[6]O)	123.8475	2.758	2	124.2397	2.684	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(COO)2{1|O<1>,2|C<3>}	O(CC[6]O)	123.3420	0.631	2	124.2397	2.684	6	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]CH)(COO)2{1|S<4>,2|C<3>}	O(CC[6]O)	124.7325	0.006	2	124.7325	0.000	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	126.4550	0.000	1	126.4550	0.000	1	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HO)(COO)2{1|C<3>,1|S<2>,3|H<1>}	O(CC[6]O)	124.4415	0.056	2	124.4415	0.003	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)2(COO)2{1|C<4>,2|C<2>,2|H<1>}	O(CC[6]O)	124.4515	0.561	2	124.4515	0.314	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(COO)2{1|C<4>,2|H<1>}	O(CC[6]O)	124.1500	1.069	2	124.1500	1.143	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,1|O<1>}	O(CC[6]O)	124.7075	0.090	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	125.3855	1.162	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	126.0965	0.170	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,4|H<1>}	O(CC[6]O)	125.0595	0.057	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<4>,2|C<3>,2|H<1>}	O(CC[6]O)	125.1980	0.083	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,1|S<4>,2|C<3>}	O(CC[6]O)	124.6750	0.044	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|H<1>,2|C<3>}	O(CC[6]O)	125.3275	0.436	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{1|O<1>,2|C<3>}	O(CC[6]O)	124.9025	1.050	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(COO)2{3|C<3>}	O(CC[6]O)	123.2405	0.695	2	124.9547	0.749	18	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6,6a]CH)(COO)2{2|H<1>,4|C<3>}	O(CC[6]O)	125.0415	0.685	2	125.0415	0.469	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(COO)2{3|C<3>,4|H<1>}	O(CC[6]O)	125.4790	0.325	2	125.4790	0.106	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)	127.3000	0.000	1	127.3000	0.000	1	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]O)	124.0025	1.658	2	124.5846	1.338	11	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,2|H<1>,3|C<3>}	O(CC[6]O)	123.5810	2.181	2	124.5846	1.338	11	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|C<4>,3|C<3>,3|H<1>}	O(CC[6]O)	124.9895	0.740	4	124.5846	1.338	11	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)2{1|O<2>,2|H<1>,3|C<3>}	O(CC[6]O)	125.1020	0.210	3	124.5846	1.338	11	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6a]C[6]O)(COO)2{1|C<4>,2|H<1>,5|C<3>}	O(CC[6]O)	125.5475	0.941	2	125.5475	0.886	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	O(CC[6]O)	123.5750	1.137	2	123.5750	1.293	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]C)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	O(CC[6]O)	125.2720	2.353	2	125.2720	5.538	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6]HH)(COO)2{1|H<1>,2|C<3>,3|C<4>}	O(CC[6]O)	126.6920	1.211	2	126.6920	1.465	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)2{1|C<4>,4|C<3>}	O(CC[6]O)	124.5139	1.308	8	124.5139	1.711	8	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]CH)(COO)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	O(CC[6]O)	125.6710	0.266	4	125.6710	0.071	4	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)2{1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)	125.6110	0.833	2	125.6110	0.694	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(COO)2{1|C<3>,1|C<4>,2|H<1>}	O(CC[6]O)	123.1470	0.119	2	123.1470	0.014	2	124.7830	1.271	130	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(COO)(NCH){1|C<3>,4|H<1>}	O(CC[6]O)	122.0440	0.000	1	122.0440	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<3>,4|H<1>}	O(CC[6]O)	124.6875	1.264	2	124.3850	0.520	5	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6]HH)2(COO)(NCH){1|C<4>,4|H<1>}	O(CC[6]O)	124.1833	0.299	3	124.3850	0.520	5	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	O(CC[6]O)	124.7220	0.000	1	124.7220	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]C[6]H)2(COO)(NCH){4|H<1>,5|C<3>}	O(CC[6]O)	124.3920	0.000	1	124.3920	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(COO)(NOO){1|C<4>,4|C<3>}	O(CC[6]O)	122.9490	0.000	1	122.9490	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6]HH)(COO)(NOO){1|H<1>,1|O<2>,4|C<3>}	O(CC[6]O)	124.3313	0.625	3	124.3313	0.391	3	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]CH)(C[6]O[6]HH)(COO)(NCH){1|C<4>}	O(CC[6]O)	124.5170	0.000	1	124.5170	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]HH)2(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OC)(O)	C[6](C[6]O[6]HH)2(COO)(NCH){1|C<4>}	O(CC[6]O)	123.0025	0.909	2	123.0025	0.826	2	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(NHS)	O(CC[6]O)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(COO)(NHS){1|C<4>,4|H<1>}	O(CC[6]O)	121.8600	1.611	2	121.8600	2.595	2	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH)	O(CC[6]O)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(COO)(NCH){3|C<3>,3|H<1>}	O(CC[6]O)	123.1210	0.000	1	123.1210	0.000	1	123.6883	1.376	18	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:3:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-3:S-3:	C-3:	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO)	O(CC[6]O)	C(C[6]C[6]2S)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(COO)(SCO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.1330	0.000	1	124.1330	0.000	1	124.1330	0.000	1	124.5670	1.418	204	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:N-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(NH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2N)(NH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	119.3960	0.000	1	119.3960	0.000	1	119.3960	0.000	1	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO)	O(CC[6]O)	C(C[6]C[3]C[6]2)(OC)(O)	C[6](C[3]C[3]O[3]C)(C[6]C[6]HH)2(COO){1|O<2>,2|C<4>,4|H<1>}	O(CC[6]O)	125.5530	0.000	1	125.5530	0.000	1	125.5530	0.000	1	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[4,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[4,6]C[6]C)(OC)(O)	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[4,6]C[6]C)(OC)(O)	C[6](C[4,6]C[3,4,6]C[4,6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,2|H<1>,3|C<4>}	O(CC[6]O)	125.0875	0.302	2	125.0875	0.091	2	125.0875	0.091	2	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CH3)(COO){1|C<2>,1|O<1>,2|H<1>,3|C<4>}	O(CC[6]O)	126.4160	0.000	1	126.4160	0.000	1	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|O<2>,2|H<1>,4|C<4>}	O(CC[6]O)	124.5470	0.000	1	125.2347	0.380	3	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	125.5785	0.224	2	125.2347	0.380	3	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.5175	0.827	2	124.5175	0.683	2	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6]C[6]HH)(CC[6a]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	O(CC[6]O)	124.3360	0.000	1	124.3360	0.000	1	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]C[6]C)(OC)(O)	C[6](C[5,6]O[5,6]O[5]O)(C[6]C[6]HH)(CC[6a]HH)(COO){2|C<4>,2|H<1>}	O(CC[6]O)	124.4410	0.564	2	124.4410	0.318	2	124.9303	0.677	9	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[5,6]-4:S[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]S[6]C)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[5,6]S[6]C)(OC)(O)	C[6](C[5,6]N[5,6]C[5]H)(S[6]C[6]OO)(CC[6a]HH)(COO){1|C<3>,3|C<4>,3|H<1>}	O(CC[6]O)	125.5120	0.159	3	125.5120	0.025	3	125.5120	0.025	3	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	124.3213	0.863	3	124.3213	0.745	3	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[5,6]C[6,6]H)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	123.0170	0.000	1	123.0170	0.000	1	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	125.3187	1.021	12	125.1732	0.797	36	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){2|C<3>,2|C<4>,4|H<1>}	O(CC[6]O)	124.2940	0.000	1	125.1732	0.797	36	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	125.1356	0.836	23	125.1732	0.797	36	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|C<4>,4|H<1>}	O(CC[6]O)	125.5730	0.000	1	125.5730	0.000	1	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OC[6])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	125.0810	0.000	1	125.0810	0.000	1	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]O)	122.9210	0.000	1	123.2278	3.546	38	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	122.5887	1.464	10	123.2278	3.546	38	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	123.4759	2.020	27	123.2278	3.546	38	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHO)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	124.4650	0.000	1	124.4650	0.000	1	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	124.6600	0.000	1	124.4161	0.618	7	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	124.3755	0.853	6	124.4161	0.618	7	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	123.8440	0.000	1	123.2055	0.468	4	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	122.8170	0.000	1	123.2055	0.468	4	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	123.0805	0.903	2	123.2055	0.468	4	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){1|O<2>,3|H<1>,4|C<4>}	O(CC[6]O)	122.5070	0.000	1	121.2470	3.175	2	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(OH)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HO)(CH3)(COO){4|C<4>,4|H<1>}	O(CC[6]O)	119.9870	0.000	1	121.2470	3.175	2	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]C)(ON)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(COO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]O)	127.2180	0.000	1	127.2180	0.000	1	124.1415	2.910	95	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6,6]-4:C[6]-4:S-4:C-3:	C-3:	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO)	O(CC[6]O)	C(C[6]C[6,6]C[6]S)(OC)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a,6]HH)(SC[6a]OO)(COO){1|N<3>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]O)	122.9280	0.000	1	122.9280	0.000	1	122.9280	0.000	1	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[3,6]HS)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]O)	126.8900	0.000	1	126.8900	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]S[6]HH)(CCHH)(COO){1|S<2>,3|C<3>}	O(CC[6]O)	122.1670	0.000	1	122.1670	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[5a]C[6]O)(C[6]C[6,6a]HH)(CC[6a]HH)(COO){1|O<1>,1|S<2>,3|C<3>}	O(CC[6]O)	123.9110	0.000	1	123.9110	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	125.0123	0.906	9	125.0559	0.748	10	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){2|C<4>,3|H<1>}	O(CC[6]O)	125.4480	0.000	1	125.0559	0.748	10	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6]HH)2(CCHH)(COO){2|C<4>,3|C<3>}	O(CC[6]O)	123.5650	0.000	1	123.5650	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]HH)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	O(CC[6]O)	124.4815	1.664	2	124.4815	2.768	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]BrC)(C[6]C[6]HH)(CH3)(COO){1|Br<1>,1|C<3>,1|O<1>}	O(CC[6]O)	123.5840	0.000	1	123.5840	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	124.7500	0.000	1	124.7500	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CH)(C[6]N[6]CH)(CHHO)(COO){1|C<3>,2|C<4>}	O(CC[6]O)	124.2710	0.000	1	124.2710	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.3815	0.971	2	124.3815	0.943	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CH3)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	124.1795	3.253	6	124.1795	10.583	6	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCHH)(COO){1|Br<1>,1|C<3>,1|C<4>}	O(CC[6]O)	124.3620	0.000	1	124.3620	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CC[6]HO)(COO){1|C<3>,3|H<1>}	O(CC[6]O)	126.5900	0.000	1	126.5900	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CFFH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CFFH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	125.2130	0.000	1	125.2130	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	125.7876	0.350	5	125.7876	0.122	5	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(CC[6]O)	126.1647	0.570	4	126.1647	0.325	4	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC[6])(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(CC[6]O)	124.5370	0.000	1	124.5370	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){1|C<3>,4|C<4>}	O(CC[6]O)	126.0570	0.000	1	125.6890	0.271	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OC[6a])(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	125.3210	0.000	1	125.6890	0.271	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]O)	124.6285	1.725	6	124.6285	2.976	6	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CC[6a]HH)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	121.8055	0.353	2	121.8055	0.125	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	122.8423	1.550	4	122.8423	2.403	4	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	120.9435	0.306	2	120.9435	0.094	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(COO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]O)	120.6190	0.000	1	120.6190	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHO)(COO){2|H<1>,3|C<4>}	O(CC[6]O)	121.7220	0.000	1	121.7220	0.000	1	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CCHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	124.7850	0.714	2	124.7850	0.510	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]C[6]HH)2(CH3)(COO){2|C<3>,3|C<4>}	O(CC[6]O)	121.7964	1.916	14	121.7964	3.673	14	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO)	O(CC[6]O)	C(C[6]C[6]2C)(OH)(O)	C[6](C[6]O[6]HH)2(CH3)(COO){1|C<4>}	O(CC[6]O)	120.8215	3.709	2	120.8215	13.755	2	123.8358	4.844	76	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO)	O(CC[6]O)	C(C[6]C[6]3)(OH)(O)	C[6](C[6]C[6]2C)(C[6]C[6]HH)2(COO){3|C<4>,8|H<1>}	O(CC[6]O)	123.9120	0.000	1	123.9120	0.000	1	123.9120	0.000	1	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(OCo)(O)	C[6](C[6]C[6]HH)2(NCoHH)(COO)	O(CC[6]O)	C(C[6]C[6]2N)(OCo)(O)	C[6](C[6]C[6]HH)2(NCoHH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	120.3965	0.214	2	120.3965	0.046	2	121.7020	2.524	4	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NCCH)(COO)	O(CC[6]O)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NCCH)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	122.4120	0.000	1	122.4120	0.000	1	121.7020	2.524	4	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:2:1:	4:4:4:3:	3:	C[6]-4:O-2:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NH3)(COO)	O(CC[6]O)	C(C[6]C[6]2N)(OH)(O)	C[6](C[6]C[6]HH)2(NH3)(COO){1|C<4>,4|H<1>}	O(CC[6]O)	123.6030	0.000	1	123.6030	0.000	1	121.7020	2.524	4	124.0137	3.733	193	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	S[6]-2:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](S[6]C[6,6a])(C[6]N[6]O)(CC[6a]O)(H){1|H<1>,2|C<3>}	O(CC[6a]C[6])	118.5820	0.000	1	118.5820	0.000	1	118.5820	0.000	1	120.8603	4.232	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:3:3:1:	3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NC[6a]C)(O)	C[6](O[6]C[6,6a])(C[6]C[6]C)(CNO)(H){1|O<1>,2|C<3>}	O(CC[6]N)	121.4170	0.000	1	121.4170	0.000	1	121.9995	0.679	2	120.8603	4.232	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:3:3:1:	3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](O[6]C[6,6])(C[6]C[6]H)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]N)	122.5820	0.000	1	122.5820	0.000	1	121.9995	0.679	2	120.8603	4.232	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	S[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](S[6]C[5a,6])(C[6]N[6]CC)(CC[6a]O)(H){1|C<3>,1|H<1>,1|N<3>}	O(CC[6a]C[6])	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	118.2340	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:4:3:3:	3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	O(CC[6]N)	C(C[6]C[6]O[6]C)(NCH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	O(CC[6]N)	120.2010	1.201	3	120.2010	1.443	3	120.6322	1.706	4	120.6322	1.706	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:4:3:3:	3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2	O(CC[6]N)	C(C[6]C[6]O[6]C)(NC[6a]H)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CNO)2{2|C<3>,2|C<4>}	O(CC[6]N)	121.9260	0.000	1	121.9260	0.000	1	120.6322	1.706	4	120.6322	1.706	4	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	2:4:4:3:	3:	C[6]-4:N-3:O-1:	O[6]-2:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(NHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]O[6]C)(NHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CH3)(CNO){2|C<3>,2|H<1>}	O(CC[6]N)	119.5170	0.202	2	119.5170	0.041	2	119.5170	0.041	2	119.5170	0.041	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	N[6]-3:O[6]-2:C-3:H-1:	C-3:	C(C[6]N[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]N[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](N[6]C[5,6,6]S)(O[6]C[6])(CC[6a]O)(H){2|C<4>,3|H<1>}	O(CC[6a]C[6])	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	119.6400	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:2:3:2:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6,6a]O[6]O)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CC[6a]O)(OH)	O(CC[6a]C[6])	C(C[6]C[6,6a]O[6]O)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CC[6a]O)(OH){1|H<1>,1|O<2>,4|C<3>}	O(CC[6a]C[6])	120.7100	0.000	2	120.7100	0.000	2	120.7100	0.000	2	120.0427	1.336	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:2:3:2:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-3:O[6]-2:C-3:O-2:	C-3:	C(C[6]C[6]O[6]O)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]H)(O[6]N[6])(CC[6a]O)(OC)	O(CC[6a]C[6])	C(C[6]C[6]O[6]O)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]H)(O[6]N[6])(CC[6a]O)(OC){1|C<3>,1|C<4>,1|H<1>}	O(CC[6a]C[6])	118.7080	0.000	1	118.7080	0.000	1	118.7080	0.000	1	120.0427	1.336	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-3:C[6,6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6])2(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6])2(CC[6a]O)(H){1|O<2>,2|O<1>,4|C<4>}	O(CC[6a]C[6])	116.9030	0.000	1	116.9030	0.000	1	116.9030	0.000	1	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[5a,6]-3:N[5,6]-3:C-3:H-1:	C-3:	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H)	O(CC[6]N)	C(C[6]C[5a,6]N[5,6]H)(NCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6,6]C[5])(CNO)(H){1|O<1>,2|C<4>,5|C<3>}	O(CC[6]N)	120.0955	2.125	2	120.0955	4.515	2	120.0955	4.515	2	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]2H)(NHN)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]2H)(NHN)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(CNO)(H){1|O<2>,2|H<1>,4|C<3>}	O(CC[6]N)	122.1030	0.000	1	122.1030	0.000	1	122.1030	0.000	1	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[5,6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[5,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6]C[5])(CNO)(H){1|H<1>,1|O<1>,5|C<3>}	O(CC[6]N)	119.7170	0.116	2	119.7170	0.013	2	119.7170	0.013	2	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6,6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6,6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6,6]C[6,6]C[6])(CNO)(H){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	O(CC[6]N)	122.4770	0.000	1	122.4770	0.000	1	122.4770	0.000	1	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]N)	121.3080	0.000	1	121.3080	0.000	1	120.4918	1.005	5	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]O)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]N)	119.8460	0.000	1	119.8460	0.000	1	120.4918	1.005	5	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6]H)(NC[6]C)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6]N)	120.4450	0.000	1	120.4450	0.000	1	120.4918	1.005	5	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6,6a]C)(CNO)(H){1|H<1>,4|C<3>}	O(CC[6]N)	119.2200	0.000	1	119.2200	0.000	1	120.4918	1.005	5	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]N[6]H)(NC[6]H)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CNO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]N)	121.6400	0.000	1	121.6400	0.000	1	120.4918	1.005	5	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N-3:O-1:	N[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](N[6]C[6a]C[6])(C[6]C[6]C)(CNO)(H){1|H<1>,4|C<3>}	O(CC[6]N)	121.3470	0.000	1	121.3470	0.000	1	121.3470	0.000	1	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6,6a]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]H)(N[5]C[5,5,6]S[5])(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CN[5]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]N[5])	122.3960	0.000	1	122.3960	0.000	1	122.3960	0.000	1	120.5221	2.602	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:2:	3:	C[6]-4:C-3:O-1:	C[6,6a]-3:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(CCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCO)(OC)	O(CC[6]C)	C(C[6]C[6,6a]C[6]O)(CCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]H)(CCO)(OC){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]C)	120.7300	0.000	1	120.7300	0.000	1	120.7300	0.000	1	117.9703	5.813	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:3:2:	3:	C[6]-4:N[6]-3:O-1:	C[6,6a]-3:N[6]-3:C-3:O-2:	C-3:	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CN[6]O)(OH)	O(CC[6]N[6])	C(C[6]C[6,6a]N[6]O)(N[6]C[6]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]C[6])(CN[6]O)(OH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6]N[6])	116.5905	0.449	2	116.5905	0.202	2	116.5905	0.202	2	117.9703	5.813	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:4:3:	3:	C[6]-4:N-3:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]N[6]C)(NC[6a]H)(O)	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO)	O(CC[6]N)	C(C[6]C[5a,6]N[6]C)(NC[6a]H)(O)	C[6](C[5a,6]C[5a,6,6a]C[5a])(N[6]C[6]H)(CCHH)(CNO){1|N<3>,2|C<3>,3|H<1>}	O(CC[6]N)	123.6970	0.000	1	123.6970	0.000	1	123.6970	0.000	1	120.6313	7.399	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]H)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	119.0985	0.837	2	119.0985	0.700	2	119.0985	0.700	2	120.6313	7.399	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:2:3:	3:	C[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6]-4:O[6]-2:C-3:	C-3:	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HN)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	O(CC[6a]C[6])	119.6080	0.000	1	119.6080	0.000	1	119.6080	0.000	1	119.6080	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-3:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5])(S[6]C[6]OO)(CC[6a]O)(H){1|C<3>,1|S<2>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	117.6740	0.000	1	117.6740	0.000	1	117.6740	0.000	1	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,3|C<3>,5|H<1>}	O(CC[6a]C[6])	121.3800	0.000	1	121.3800	0.000	1	121.3800	0.000	1	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[5,6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6a]C[6])	120.6520	0.000	1	120.6520	0.000	1	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3,6]C[6a]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	119.2210	0.000	1	119.2210	0.000	1	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6]C[6a]H)(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	119.5620	0.000	1	119.5620	0.000	1	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	120.7520	0.000	1	120.7520	0.000	1	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CC[6a]O)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6a]C[6])	121.3990	0.000	1	121.3990	0.000	1	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6a]C[6])	118.0020	0.718	2	118.7250	1.826	3	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CC[6a]O)(H){3|H<1>,5|C<3>}	O(CC[6a]C[6])	120.1710	0.000	1	118.7250	1.826	3	119.7201	1.664	8	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	N[5a,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]N[5a,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](N[5a,6]C[5a,6]C[5a])(C[6]C[6a]N[6]H)(CC[6a]O)(H){1|H<1>,5|C<3>}	O(CC[6a]C[6])	120.3980	0.000	1	120.3980	0.000	1	120.3980	0.000	1	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[5a,6]-3:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[5a,6]C[6,6]H)(NC[6]H)(O)	C[6](C[5a,6]C[5a,6]C[5a])(C[6,6]C[6,6]C[6]H)(CNO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	O(CC[6]N)	122.8320	0.000	1	122.8320	0.000	1	122.8320	0.000	1	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(NCH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6]C[6]H)(NCH)(O)	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]HH)(CNO)(H){1|O<1>,1|O<2>,2|C<4>,2|N<3>}	O(CC[6]N)	124.4230	0.000	1	124.4230	0.000	1	124.4230	0.000	1	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(CC[6]N)	119.7060	0.000	1	119.7060	0.000	1	120.5425	1.399	2	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6a]C[6]H)(NCH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]CC)(CNO)(H){1|H<1>,3|C<3>}	O(CC[6]N)	121.3790	0.000	1	121.3790	0.000	1	120.5425	1.399	2	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	O(CC[6]N)	121.0880	0.000	1	121.0880	0.000	1	121.9337	0.563	3	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]N)	122.5200	0.000	1	122.3565	0.053	2	121.9337	0.563	3	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[5]H)(O)	C[6](C[6]C[6,6]H)(C[6]N[6]HH)(CNO)(H){1|C<3>,2|C<4>}	O(CC[6]N)	122.1930	0.000	1	122.3565	0.053	2	121.9337	0.563	3	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a]N[6]H)(CN[5]O)(H){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	O(CC[6]N[5])	120.4270	0.339	2	120.4270	0.115	2	120.4270	0.115	2	120.6104	2.879	20	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:3:3:	3:	C[6]-4:N[5]-3:O-1:	C[6,6a]-3:C[6]-4:C[6]-3:C-3:	C-3:	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]2H)(C[6]C[6]O)(CN[5]O)	O(CC[6]N[5])	C(C[6]C[6,6a]C[6]2)(N[5]C[5]2)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]2H)(C[6]C[6]O)(CN[5]O){1|C<4>,2|H<1>,6|C<3>}	O(CC[6]N[5])	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	122.1770	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:C[6a]-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6a]C[6]2)(C[6a]C[6a]2)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]HN)(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	O(CC[6a]C[6])	119.0610	0.000	1	119.0610	0.000	1	119.0610	0.000	1	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-3:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO){2|C<3>,2|H<1>}	O(CC[6]N)	121.5225	0.503	2	121.5225	0.253	2	121.5225	0.253	2	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	O(CC[6]N)	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Br<1>,1|C<4>,2|C<3>,5|H<1>}	O(CC[6]N)	121.9940	0.660	2	121.4771	0.480	8	121.4771	0.480	8	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	O(CC[6]N)	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,1|F<1>,2|C<3>,5|H<1>}	O(CC[6]N)	120.5520	0.000	1	121.4771	0.480	8	121.4771	0.480	8	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	O(CC[6]N)	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|C<4>,2|C<3>,6|H<1>}	O(CC[6]N)	121.1345	0.224	2	121.4771	0.480	8	121.4771	0.480	8	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	3:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO)	O(CC[6]N)	C(C[6]C[6a]C[6]2)(NHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CNO){1|Cl<1>,1|C<4>,2|C<3>,5|H<1>}	O(CC[6]N)	121.6693	0.754	3	121.4771	0.480	8	121.4771	0.480	8	121.2657	0.896	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(O[6]C[6,6])(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|C<3>}	O(CC[6a]C[6])	119.9315	0.616	2	119.9315	0.379	2	119.9315	0.379	2	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	O(CC[6a]C[6])	120.2010	0.000	1	120.2010	0.000	1	120.2010	0.000	1	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6]2N[6])(S[6]C[5a,6])(CC[6a]O)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	O(CC[6a]C[6])	119.3970	0.008	2	119.3970	0.000	2	119.3970	0.000	2	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6,6a]HH)(O[6]C[6])(CC[6a]O)(H){1|O<1>,2|C<3>}	O(CC[6a]C[6])	119.3370	0.000	1	119.3370	0.000	1	119.9603	0.292	6	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6a]C[6])	120.2050	0.000	1	120.2050	0.000	1	119.9603	0.292	6	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CC[6a]O)(H){1|C<3>,1|H<1>,1|O<1>}	O(CC[6a]C[6])	119.2310	0.000	1	119.2310	0.000	1	119.9603	0.292	6	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(O[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	O(CC[6a]C[6])	120.3297	0.187	3	120.3297	0.035	3	119.9603	0.292	6	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:Cl-1:	C-3:	C(C[6]C[6]S[6]Cl)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl)	O(CC[6a]C[6])	C(C[6]C[6]S[6]Cl)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]BrH)(S[6]C[6])(CC[6a]O)(Cl){1|C<3>,1|C<4>,3|H<1>}	O(CC[6a]C[6])	117.0350	0.000	1	117.0350	0.000	1	117.0350	0.000	1	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HO)(S[6]C[5,6])(CC[6a]O)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6a]C[6])	120.8045	0.071	2	120.8045	0.005	2	120.2224	0.519	7	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6a]C[6])	120.5640	0.000	1	119.9010	0.879	2	120.2224	0.519	7	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6])(CC[6a]O)(H){1|Cl<1>,1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.2380	0.000	1	119.9010	0.879	2	120.2224	0.519	7	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]C)(S[6]C[5a,6])(CC[6a]O)(H){1|H<1>,1|N<3>,3|C<3>}	O(CC[6a]C[6])	119.7340	0.000	1	119.7340	0.000	1	120.2224	0.519	7	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6,6a])(CC[6a]O)(H){1|H<1>,4|C<3>}	O(CC[6a]C[6])	120.2060	1.052	2	120.2060	1.107	2	120.2224	0.519	7	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NCC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NCC)(O)	C[6](C[6]O[6]CH)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>}	O(CC[6]N)	114.0010	0.000	1	114.0010	0.000	1	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(O[6]C[6])(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]N)	121.2245	0.732	2	121.2245	0.536	2	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NCH)(O)	C[6](C[6]N[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]N)	119.2580	0.000	1	119.2580	0.000	1	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NC[6a]H)(O)	C[6](C[6]C[5a]O[6]H)(O[6]C[6,6a])(CNO)(H){1|S<2>,3|C<3>}	O(CC[6]N)	118.2400	0.000	1	118.2400	0.000	1	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[5,6]HH)(O[6]C[6,6a])(CNO)(H){1|N<3>,3|C<3>}	O(CC[6]N)	118.9740	0.000	1	118.9740	0.000	1	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HH)(O[6]C[6])(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	118.1767	0.446	3	118.1767	0.199	3	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[6]O[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(O[6]C[6])(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]N)	118.5880	1.256	2	118.5880	1.577	2	118.6025	3.868	11	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:2:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6,6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6,6]O[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]N[6]H)(O[6]C[6])(CN[5]O)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	O(CC[6]N[5])	119.6820	0.000	1	119.6820	0.000	1	119.6820	0.000	1	119.4039	2.137	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:2:3:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:C[6a]-3:O[6]-2:C-3:	C-3:	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O)	O(CC[6a]C[6])	C(C[6]C[6a]C[6]O[6])(C[6a]C[6a]2)(O)	C[6](C[6]C[6]ClH)(C[6a]C[6a]2)(O[6]C[6])(CC[6a]O){1|C<4>,2|C<3>,6|H<1>}	O(CC[6a]C[6])	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	116.2190	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CBrC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CBrC)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,1|O<1>}	O(CC[6]C)	121.2575	0.049	2	121.2575	0.002	2	121.1663	0.962	4	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CCO)(H){5|C<3>}	O(CC[6]C)	119.8810	0.000	1	119.8810	0.000	1	121.1663	0.962	4	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCO)(H){1|C<4>,1|H<1>,2|O<2>}	O(CC[6]C)	122.2690	0.000	1	122.2690	0.000	1	121.1663	0.962	4	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[3x6]C[5])(C[6]C[6]C)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[3x6]C[5])(C[6]C[6]C)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	O(CC[6a]C[6])	120.1370	0.000	1	120.1370	0.000	1	119.5235	0.753	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[6,6]C[5])(C[6]C[6]C)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6a]C[6])	118.9100	0.000	1	118.9100	0.000	1	119.5235	0.753	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]N[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]N[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(N[6]C[6,6a]S)(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	O(CC[6a]C[6])	121.0060	0.000	1	121.0060	0.000	1	121.0060	0.000	1	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]2H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6]C[6,6]C[6])(CC[6a]O)(H){2|C<3>,3|C<4>,4|H<1>}	O(CC[6a]C[6])	120.9190	1.102	2	120.9190	1.214	2	120.9190	1.214	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6a]O[6])(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,6|C<3>}	O(CC[6a]C[6])	120.1460	0.000	1	120.1460	0.000	1	121.0608	0.815	6	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,3|H<1>,4|C<3>}	O(CC[6a]C[6])	120.8470	0.171	2	121.4887	1.250	3	121.0608	0.815	6	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){2|C<4>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	122.7720	0.000	1	121.4887	1.250	3	121.0608	0.815	6	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6,6a]-3:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6a]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]O[6,6]H)(C[6,6a]C[6,6a]C[6a])(CC[6a]O)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6a]C[6])	120.8765	0.351	2	120.8765	0.124	2	121.0608	0.815	6	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[3x6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6a]C[6])	116.9000	0.000	1	116.9000	0.000	1	117.4833	1.763	3	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[6]O)(CC[6a]O)(H){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	116.5470	0.000	1	116.5470	0.000	1	117.4833	1.763	3	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6a]C[6,6]H)(C[6]C[6]O)(CC[6a]O)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	119.0030	0.000	1	119.0030	0.000	1	117.4833	1.763	3	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[3,6]-4:N[5,6]-3:C-3:H-1:	C-3:	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H)	O(CC[6]N)	C(C[6]C[3,6]N[5,6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[5,6]C[5,6]C[5])(CNO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N)	118.1360	0.238	2	118.1360	0.056	2	118.1360	0.056	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[3,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	118.9930	0.000	1	118.9930	0.000	1	119.5755	0.679	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[3,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H)	O(CC[6]N)	C(C[6]C[3,6]N[6]H)(NCH)(O)	C[6](C[3,6]N[3,6]C[3]H)(N[6]C[6a]C[6])(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]N)	120.1580	0.000	1	120.1580	0.000	1	119.5755	0.679	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[5,5,6,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[5,5,6,6]N[6]H)(NCH)(O)	C[6](C[5,5,6,6]C[5,5,3x6]C[5,5,6]C[5,6a])(N[6]C[6]C)(CNO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|N<3>}	O(CC[6]N)	116.4620	0.000	1	116.4620	0.000	1	116.4620	0.000	1	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(NCC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[5,6]C[6]H)(NCC)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CNO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]N)	117.6660	0.000	1	117.6660	0.000	1	117.6660	0.000	1	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]H)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]N)	118.2270	2.333	3	118.2270	5.442	3	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]C)(CNO)(H){1|C<3>,2|N<3>}	O(CC[6]N)	118.8000	0.000	1	118.8000	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]N)	120.4510	0.000	1	120.4510	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]O)(CNO)(H){1|H<1>,4|C<3>}	O(CC[6]N)	119.0940	0.000	1	119.0940	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6a]N[6]H)(C[6]N[6]O)(CNO)(H){1|C<4>,4|C<3>}	O(CC[6]N)	118.9630	0.000	1	118.9630	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[5a]N[6]H)(C[6]C[6]O)(CNO)(H){1|H<1>,1|O<2>,3|C<3>}	O(CC[6]N)	120.9960	0.000	1	120.9960	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]2H)(C[6]N[6]O)(CNO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]N)	121.5375	0.029	2	121.5375	0.001	2	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]C)(CNO)(H){3|C<3>,3|H<1>}	O(CC[6]N)	120.5500	0.000	1	120.5500	0.000	1	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6,6]C[6a]H)(C[6]N[6]O)(CNO)(H){5|C<3>}	O(CC[6]N)	120.7545	0.646	2	120.7545	0.417	2	119.8553	2.597	13	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCC)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	O(CC[6]N)	121.2770	0.645	2	121.2770	0.416	2	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]C)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]N)	120.3070	0.000	1	120.3070	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[4,6]H)(CNO)(H){2|C<3>,2|C<4>}	O(CC[6]N)	120.9640	0.000	1	120.9640	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]C)(CNO)(H){2|C<4>,3|H<1>}	O(CC[6]N)	120.7280	1.846	2	120.7280	3.406	2	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	O(CC[6]N)	121.4830	0.000	1	121.4830	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]CC)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	123.0200	0.000	1	123.0200	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.7632	1.566	9	121.7632	2.452	9	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CNO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]N)	120.5970	0.000	1	120.5970	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]C[6]O)(N[6]C[6]C)(CNO)(H){1|O<1>,4|C<3>}	O(CC[6]N)	117.2650	0.000	1	117.2650	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]C)(CNO)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]N)	121.3310	0.000	1	121.3310	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[5a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	123.5335	0.377	2	123.5335	0.142	2	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	O(CC[6]N)	120.5125	2.295	2	120.5125	5.265	2	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[5,6]HH)(N[6]C[6]S)(CNO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]N)	122.4000	0.000	1	122.4000	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6,6a]HH)(N[6]C[6]C)(CNO)(H){2|C<3>,2|H<1>}	O(CC[6]N)	121.5327	0.681	4	121.5327	0.464	4	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]FH)(N[6]C[6]H)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.7340	0.000	1	121.7340	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6a]N[6]H)(N[6]C[6]H)(CNO)(H){2|H<1>,4|C<3>}	O(CC[6]N)	122.8560	0.000	1	122.8560	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[5a,6]HH)(N[6]C[6]H)(CNO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]N)	119.6090	0.000	1	119.6090	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NHH)(O)	C[6](C[6]C[6]HO)(N[6]C[6]C)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.1500	0.000	1	121.1500	0.000	1	121.4187	2.230	33	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[3,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[3,6]C[3]2C[6])(C[6]C[5,6]C)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[3,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[3,6]C[3]2C[6])(C[6]C[5,6]C)(CN[5]O)(H){2|C<4>,6|H<1>}	O(CC[6]N[5])	120.7160	0.242	2	120.7160	0.058	2	120.7160	0.058	2	120.5735	3.091	72	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:2:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:N[6]-3:C-3:C-2:	C-3:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN)	O(CC[6a]C[6])	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN){1|C<4>,4|H<1>}	O(CC[6a]C[6])	117.3285	1.945	2	117.3316	0.993	5	117.3316	0.993	5	117.3316	0.993	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:2:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:N[6]-3:C-3:C-2:	C-3:	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN)	O(CC[6a]C[6])	C(C[6]C[6]N[6]C)(C[6a]C[6a]2)(O)	C[6](C[6]C[6]HH)(N[6]C[6]C)(CC[6a]O)(CN){2|C<4>,3|H<1>}	O(CC[6a]C[6])	117.3337	0.307	3	117.3316	0.993	5	117.3316	0.993	5	117.3316	0.993	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:3:4:	3:	C[6]-4:C[5]-3:O-1:	C[6]-4:C[6]-3:C-3:C-4:	C-3:	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH)	O(CC[5]C[6])	C(C[6]C[6]2C)(C[5]C[5]2)(O)	C[6](C[6]C[5,6]HH)(C[6]C[5,6]O)(CC[5]O)(CCHH){1|C<3>,4|C<4>}	O(CC[5]C[6])	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[5,6]H)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[5,6]H)(CH3)(CCO){2|C<3>,2|C<4>}	O(CC[6]C)	121.0483	0.368	3	121.0483	0.136	3	121.0483	0.136	3	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CH3)(CNO){1|C<4>,2|C<3>}	O(CC[6]N)	121.6480	0.000	1	121.6480	0.000	1	120.2200	3.107	3	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]N)(CH3)(CNO){1|N<3>,4|H<1>}	O(CC[6]N)	120.7620	0.000	1	120.7620	0.000	1	120.2200	3.107	3	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]N[6]HH)(C[6]C[6]N)(CH3)(CNO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]N)	118.2500	0.000	1	118.2500	0.000	1	120.2200	3.107	3	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6]C)(NCH)(O)	C[6](C[6]O[6]HH)(N[6]C[6]H)(CH3)(CNO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]N)	119.5970	0.000	1	119.5970	0.000	1	121.2315	5.343	2	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:3:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]N[6]C)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(N[6]C[6]C)(CH3)(CNO){1|C<4>,1|O<1>,2|H<1>}	O(CC[6]N)	122.8660	0.000	1	122.8660	0.000	1	121.2315	5.343	2	120.7835	1.913	8	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCC)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[5,6]CH)(CCO)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]C)	118.9350	0.000	1	118.9350	0.000	1	118.9350	0.000	1	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCC)(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCC)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]C)	123.4580	0.000	1	123.4580	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){1|C<4>,2|H<1>,5|C<3>}	O(CC[6]C)	118.5610	0.000	1	118.5610	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	O(CC[6]C)	118.1940	0.000	1	118.1940	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]C)	121.6100	0.677	4	121.6100	0.459	4	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCP)(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCP)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|O<2>,4|H<1>}	O(CC[6]C)	118.2930	0.000	1	118.2930	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6a]C[5])(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6a]C[5])(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	122.1930	0.000	1	122.1930	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6a]C[6]H)(CCO)(H){2|H<1>,6|C<3>}	O(CC[6]C)	125.9870	0.000	1	125.9870	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(COO)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(H){3|H<1>,5|C<3>}	O(CC[6]C)	125.2850	0.000	1	125.2850	0.000	1	121.6737	6.972	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5]-3:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H)	O(CC[5]C[6])	C(C[6]C[5,6]2H)(C[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	O(CC[5]C[6])	122.0000	0.000	1	122.0000	0.000	1	122.0000	0.000	1	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[5a]C[6])	122.1720	0.000	1	122.1720	0.000	1	122.1563	0.027	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]CH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5a]C[6])	121.9840	0.000	1	121.9840	0.000	1	122.1563	0.027	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[5a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H)	O(CC[5a]C[6])	C(C[6]C[6,6]C[6]H)(C[5a]C[5a]S[5a])(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[5a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[5a]C[6])	122.3130	0.000	1	122.3130	0.000	1	122.1563	0.027	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	117.6598	0.228	5	117.8110	0.111	7	118.5842	1.231	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,4|C<3>}	O(CC[6a]C[6])	118.1890	0.242	2	117.8110	0.111	7	118.5842	1.231	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	119.9625	0.004	2	119.9373	0.046	4	118.5842	1.231	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6,6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]N[6])(C[6,6]C[6,6]C[6]H)(CC[6a]O)(H){1|N<2>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	119.9120	0.366	2	119.9373	0.046	4	118.5842	1.231	11	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>}	O(CC[6a]C[6])	120.5627	0.875	3	120.5627	0.766	3	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]C[6])	118.8570	0.000	1	118.8570	0.000	1	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]SiH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]C[6])	119.9870	0.000	1	119.9870	0.000	1	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	O(CC[6a]C[6])	121.5575	0.337	2	121.5575	0.114	2	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6,6a]CH)(CC[6a]O)(H){1|O<2>,5|C<3>}	O(CC[6a]C[6])	120.1960	0.000	1	120.1960	0.000	1	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]CH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6a]C[6])	118.0400	0.000	1	118.0400	0.000	1	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[5a,6]HH)(CC[6a]O)(H){1|C<4>,1|H<1>,1|O<1>,2|N<3>,3|C<3>}	O(CC[6a]C[6])	120.9655	1.486	4	120.9655	2.209	4	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	121.5030	0.000	1	121.1330	0.305	3	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|N<3>,1|O<1>,2|C<4>,3|C<3>}	O(CC[6a]C[6])	121.3980	0.000	1	121.1330	0.305	3	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5]C[6])(C[6]C[6]HH)(CC[6a]O)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(CC[6a]C[6])	120.4980	0.000	1	121.1330	0.305	3	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[5,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[5,6]C[5,6a]C[5a,6]C[5])(C[6]C[6]HH)(CC[6a]O)(H){1|H<1>,1|O<1>,2|N<3>,4|C<3>}	O(CC[6a]C[6])	119.2310	0.000	1	119.2310	0.000	1	120.4926	1.495	17	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(CC[6a]C[6])	121.5920	0.000	1	121.5920	0.000	1	120.3912	1.343	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	O(CC[6a]C[6])	120.5675	0.337	2	120.5675	0.114	2	120.3912	1.343	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]H)(C[6a]C[6a]2)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]CH)(CC[6a]O)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6a]C[6])	118.8380	0.000	1	118.8380	0.000	1	120.3912	1.343	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]C[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6a]C[6])	120.1060	0.000	1	120.1060	0.000	1	119.1633	0.803	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]C[6a]N[6]H)(S[6]C[6]OO)(CC[6a]O)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6a]C[6])	118.3230	0.000	1	118.3230	0.000	1	119.1633	0.803	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:C[6a]-3:O-1:	C[6]-4:S[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H)	O(CC[6a]C[6])	C(C[6]C[6]S[6]H)(C[6a]C[6a]2)(O)	C[6](C[6]N[5,6]C[6a]H)(S[6]C[6]OO)(CC[6a]O)(H){3|C<3>,3|C<4>}	O(CC[6a]C[6])	119.0610	0.000	1	119.0610	0.000	1	119.1633	0.803	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6]C[6]H)(NCC)(O)	C[6](C[6,6]C[6,6,6a]O[6]H)(C[6]O[6]CO)(CNO)(H){1|C<4>,2|C<3>}	O(CC[6]N)	117.6740	0.000	1	117.6740	0.000	1	120.9988	6.972	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6]C[6]H)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	O(CC[6]N)	122.2035	2.474	2	122.2035	6.122	2	120.9988	6.972	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6,6]C[6]H)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	O(CC[6]N)	121.9140	0.000	1	121.9140	0.000	1	120.9988	6.972	4	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<3>,3|H<1>}	O(CC[6]N)	119.7920	0.000	1	119.7920	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CC)(CNO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]N)	118.8290	0.000	1	118.8290	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.3000	0.000	1	121.3000	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCC)(O)	C[6](C[6]C[6]HN)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	O(CC[6]N)	121.4170	0.000	1	121.4170	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	122.2044	0.897	8	122.1023	0.519	14	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){2|C<4>,3|H<1>}	O(CC[6]N)	121.9662	0.432	6	122.1023	0.519	14	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]CH)(CNO)(H){1|C<3>,2|H<1>}	O(CC[6]N)	122.0945	0.012	2	122.0945	0.000	2	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<3>,3|H<1>}	O(CC[6]N)	122.6206	0.423	5	122.6246	0.386	13	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	122.6271	0.748	8	122.6246	0.386	13	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	122.1163	0.984	7	122.1202	0.736	9	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|O<2>,4|H<1>}	O(CC[6]N)	122.1340	0.279	2	122.1202	0.736	9	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6]2)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6]2)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	119.3940	0.000	1	119.3940	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6]C)(O)	C[6](C[6]C[6]CH)2(CNO)(H){1|C<3>,3|H<1>}	O(CC[6]N)	120.2510	0.000	1	120.2510	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6]H)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.9906	0.674	22	121.9906	0.454	22	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]C)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.1013	0.229	3	121.1013	0.053	3	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	121.5570	1.071	3	121.5570	1.147	3	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<2>,1|C<4>,3|H<1>}	O(CC[6]N)	123.4710	0.000	1	122.9775	1.052	6	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,1|N<3>,3|H<1>}	O(CC[6]N)	124.2450	0.000	1	122.9775	1.052	6	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	123.1350	0.849	2	122.9775	1.052	6	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	O(CC[6]N)	121.4460	0.000	1	122.9775	1.052	6	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CNO)(H){2|C<4>,3|H<1>}	O(CC[6]N)	122.4330	0.000	1	122.9775	1.052	6	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,3|C<3>,3|H<1>}	O(CC[6]N)	121.3290	0.000	1	121.3290	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NC[6a]H)(O)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]N)	121.2240	0.000	1	121.2240	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(H){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]N)	121.5215	1.436	2	121.5215	2.062	2	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	121.0530	0.349	2	121.0530	0.122	2	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,2|C<3>,2|H<1>}	O(CC[6]N)	121.9700	0.000	1	121.2430	0.330	27	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	120.8390	0.256	2	121.2430	0.330	27	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<3>,4|H<1>}	O(CC[6]N)	121.0960	0.048	2	121.2430	0.330	27	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|N<4>,4|H<1>}	O(CC[6]N)	121.2600	0.602	22	121.2430	0.330	27	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	122.2895	1.480	25	122.2895	2.189	25	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHN)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	123.0710	0.000	1	123.0710	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(NHO)(O)	C[6](C[6]C[6]HH)2(CNO)(H)	O(CC[6]N)	C(C[6]C[6]2H)(NHO)(O)	C[6](C[6]C[6]HH)2(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	122.2740	0.000	1	122.2740	0.000	1	121.8934	1.153	138	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NCH)(O)	C[6](C[6]C[6,6]HH)(N[6]C[6]CH)(CNO)(H){2|C<4>,3|H<1>}	O(CC[6]N)	120.5225	0.719	2	120.5225	0.517	2	121.0324	1.534	5	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	121.9435	1.672	2	121.3723	2.377	3	121.0324	1.534	5	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N-3:O-1:	C[6]-4:N[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H)	O(CC[6]N)	C(C[6]C[6]N[6]H)(NC[6a]H)(O)	C[6](C[6]C[6]HH)(N[6]C[6]CH)(CNO)(H){1|C<4>,4|H<1>}	O(CC[6]N)	120.2300	0.000	1	121.3723	2.377	3	121.0324	1.534	5	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]N[5])	122.8095	0.293	2	122.8095	0.086	2	123.6750	2.290	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[5,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]CH)(CN[5]O)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	O(CC[6]N[5])	125.4060	0.000	1	125.4060	0.000	1	123.6750	2.290	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]N[5])	124.0830	0.000	1	124.0830	0.000	1	123.8733	0.074	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]H)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6,6a]HH)(CN[5]O)(H){1|C<4>,4|C<3>}	O(CC[6]N[5])	123.7685	0.288	2	123.7685	0.083	2	123.8733	0.074	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[5,6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]N[5])	122.4090	0.000	1	122.4090	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CN[5]O)(H){1|C<3>,3|H<1>}	O(CC[6]N[5])	122.5720	0.000	1	122.5720	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HS)(CN[5]O)(H){1|C<4>,4|H<1>}	O(CC[6]N[5])	122.1500	0.000	1	122.1500	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6]HN)(C[6]S[6]HH)(CN[5]O)(H){2|C<3>}	O(CC[6]N[5])	122.6890	0.000	1	122.6890	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CN[5]O)(H){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]N[5])	122.5620	0.000	1	122.5620	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[5]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H)	O(CC[6]N[5])	C(C[6]C[6]2H)(N[5]C[5]2)(O)	C[6](C[6]C[6a]S[6]H)(C[6]C[6,6a]HO)(CN[5]O)(H){4|C<3>}	O(CC[6]N[5])	121.6530	0.000	1	121.6530	0.000	1	122.3392	0.148	6	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	O(CC[6]N[6])	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,5]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	O(CC[6]N[6])	119.1130	0.000	1	119.1130	0.000	1	120.0277	1.201	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H)	O(CC[6]N[6])	C(C[6]C[5,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[5,6]C[5,6a]N[5,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(CC[6]N[6])	120.4850	1.071	2	120.4850	1.146	2	120.0277	1.201	3	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H)	O(CC[6]N[6])	C(C[6]C[6,6]C[6]H)(N[6]C[6]2)(O)	C[6](C[6,6]C[5a,6]N[6,6]C)(C[6]C[6]HH)(CN[6]O)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	O(CC[6]N[6])	118.3990	0.421	2	118.3990	0.178	2	118.3990	0.178	2	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6]HH)2(CN[6]O)(H)	O(CC[6]N[6])	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6]HH)2(CN[6]O)(H){1|C<4>,4|H<1>}	O(CC[6]N[6])	120.4270	0.000	1	120.4270	0.000	1	119.8060	0.771	2	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:N[6]-3:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H)	O(CC[6]N[6])	C(C[6]C[6]2H)(N[6]C[6]2)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CN[6]O)(H){1|N<4>,2|C<3>,4|H<1>}	O(CC[6]N[6])	119.1850	0.000	1	119.1850	0.000	1	119.8060	0.771	2	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:1:	3:	C[6]-4:O-3:O-1:	N[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(OMn2)(O)	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H)	O(CC[6]O)	C(C[6]C[6]N[6]H)(OMn2)(O)	C[6](N[6]C[6]MnC)(C[6]C[6]HH)(COO)(H){1|C<4>,4|H<1>}	O(CC[6]O)	119.1135	0.510	2	119.1135	0.260	2	119.1135	0.260	2	121.4590	2.512	219	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:2:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	O(CC[6]C)	118.5380	0.368	2	118.5380	0.135	2	118.5380	0.135	2	120.0423	1.147	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:2:	3:	C[6]-4:C[6a]-3:O-1:	C[6,6]-4:C[6]-4:C-3:S-2:	C-3:	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a])	O(CC[6a]C[6])	C(C[6]C[6,6]C[6]S)(C[6a]C[6a]N[6a])(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CC[6a]O)(SC[6a]){1|N<3>,2|C<4>,5|H<1>}	O(CC[6a]C[6])	119.1360	0.000	1	119.1360	0.000	1	119.1360	0.000	1	120.0423	1.147	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:2:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-2:	C-3:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NC)	O(CC[6]N)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NC){1|C<4>}	O(CC[6]N)	121.2650	0.000	1	121.2650	0.000	1	121.2650	0.000	1	120.0423	1.147	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:2:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH)	O(CC[6]N)	C(C[6]C[6]2O)(NCH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CNO)(OH){1|C<4>,2|H<1>,2|O<2>}	O(CC[6]N)	119.8835	0.450	4	119.8835	0.203	4	120.4269	0.577	7	120.0423	1.147	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:2:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC)	O(CC[6]N)	C(C[6]C[6]2O)(NHH)(O)	C[6](C[6]C[6]HH)2(CNO)(OC){1|C<4>,4|H<1>}	O(CC[6]N)	121.1513	0.220	3	121.1513	0.049	3	120.4269	0.577	7	120.0423	1.147	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO)	O(CC[6]N)	C(C[6]C[6]2C)(NCC)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(COO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	120.8640	0.000	1	120.8640	0.000	1	120.4277	1.060	3	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2	O(CC[6]N)	C(C[6]C[6]2C)(NHH)(O)	C[6](C[6]C[6,6a]HH)2(CNO)2{3|C<3>}	O(CC[6]N)	120.2095	1.354	2	120.2095	1.834	2	120.4277	1.060	3	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CNO)(NCH){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]N)	119.4080	0.000	1	119.4080	0.000	1	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	121.1880	0.000	1	120.8162	0.559	13	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|C<4>,4|H<1>}	O(CC[6]N)	121.0006	0.641	10	120.8162	0.559	13	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NCH)(O)	C[6](C[6]C[6]HH)2(CNO)(NCH){1|N<3>,4|H<1>}	O(CC[6]N)	119.7085	0.265	2	120.8162	0.559	13	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CNO)(NCH){1|N<3>,3|C<4>,4|H<1>}	O(CC[6]N)	120.0130	0.000	1	120.0130	0.000	1	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NC[6]H)(O)	C[6](C[6]O[6]HH)2(CNO)(NCH){1|C<4>}	O(CC[6]N)	121.3570	0.224	4	121.3570	0.050	4	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-3:N-3:	C-3:	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH)	O(CC[6]N)	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CNO)(NCH){1|C<4>,4|H<1>}	O(CC[6]N)	120.9360	0.000	1	120.9360	0.000	1	120.8198	0.561	20	120.7687	0.599	23	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:C[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	O(CC[5]C[6])	C(C[6]C[6,6]C[6]C)(C[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C[6])	119.1865	0.670	2	119.1865	0.448	2	119.1865	0.448	2	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:C[5a]-3:O-1:	C[3,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	O(CC[5a]C[6])	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	O(CC[5a]C[6])	119.5380	0.000	1	119.5380	0.000	1	119.2830	0.130	2	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:C[5a]-3:O-1:	C[3,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3)	O(CC[5a]C[6])	C(C[6]C[3,6]C[6]C)(C[5a]C[5a]2)(O)	C[6](C[3,6]C[5,6]C[3]O[3])(C[6]C[6]HH)(CC[5a]O)(CH3){1|C<3>,3|C<4>,3|H<1>}	O(CC[5a]C[6])	119.0280	0.000	1	119.0280	0.000	1	119.2830	0.130	2	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:N[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CN[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]N[5])	121.0470	0.000	1	121.0470	0.000	1	119.8460	2.885	2	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:N[5]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3)	O(CC[6]N[5])	C(C[6]C[6,6]C[6]C)(N[5]C[5]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[5]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N[5])	118.6450	0.000	1	118.6450	0.000	1	119.8460	2.885	2	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:3:4:	3:	C[6]-4:N[6]-3:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3)	O(CC[6]N[6])	C(C[6]C[6,6]C[6]C)(N[6]C[6]2)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CN[6]O)(CH3){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N[6])	120.1557	0.768	3	120.1557	0.589	3	120.1557	0.589	3	119.6776	0.772	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:O-1:	C[3,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[3,6]C[6]C)(CC[6]H)(O)	C[6](C[3,6]C[3]C[6]O[3])(C[6]C[6]CH)(CH3)(CCO){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]C)	121.3010	0.000	1	121.3010	0.000	1	121.3010	0.000	1	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	119.2830	0.000	1	119.2830	0.000	1	120.2380	1.824	2	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:C-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]H)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	121.1930	0.000	1	121.1930	0.000	1	120.2380	1.824	2	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[3]-4:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO)	O(CC[6]N)	C(C[6]C[3]C[6]2)(NC[6a]H)(O)	C[6](C[3]C[3]2H)(C[6]C[6]HH)2(CNO){1|C<3>,1|C<4>,7|H<1>}	O(CC[6]N)	121.2700	0.000	1	121.2700	0.000	1	121.2700	0.000	1	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6,6]C[6]C)(NCH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N)	121.6022	1.074	4	121.6022	1.152	4	120.9417	1.268	7	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6,6]C[6]C)(NC[6a]C)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N)	120.1960	0.000	1	120.1960	0.000	1	120.9417	1.268	7	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]N)	120.1560	0.000	1	120.1560	0.000	1	120.9417	1.268	7	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6,6]C[6]C)(NHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CH3)(CNO){1|O<1>,2|H<1>,4|C<4>}	O(CC[6]N)	119.8310	0.000	1	119.8310	0.000	1	120.9417	1.268	7	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CNO){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]N)	121.9025	1.002	2	121.9025	1.004	2	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6,6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	O(CC[6]N)	123.5520	0.000	1	123.5520	0.000	1	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	121.0540	0.545	8	121.0540	0.297	8	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	121.2700	0.000	1	121.6885	0.350	2	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NCH)(O)	C[6](C[6]C[6]HH)2(CH3)(CNO){2|C<3>,3|C<4>}	O(CC[6]N)	122.1070	0.000	1	121.6885	0.350	2	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CCHH)(CNO)	O(CC[6]N)	C(C[6]C[6]2C)(NC[6a]H)(O)	C[6](C[6]C[6]HH)2(CCHH)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	122.3810	0.000	1	122.3810	0.000	1	121.5391	0.799	14	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:3:1:	4:4:4:3:	3:	C[6]-4:N-3:O-1:	C[6]-4:C[6]-4:N-4:C-3:	C-3:	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO)	O(CC[6]N)	C(C[6]C[6]2N)(NHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(NH3)(CNO){1|C<4>,4|H<1>}	O(CC[6]N)	119.1670	0.467	3	119.1670	0.218	3	119.1670	0.218	3	121.0245	1.323	28	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	2:2:3:1:	3:	C[6]-4:C-4:O-1:	S[6]-2:S[6]-2:C-3:H-1:	C-3:	C(C[6]S[6]2H)(CC3)(O)	C[6](S[6]C[6])2(CCO)(H)	O(CC[6]C)	C(C[6]S[6]2H)(CC3)(O)	C[6](S[6]C[6])2(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	120.7000	0.000	1	120.7000	0.000	1	121.5930	1.595	2	121.5930	1.595	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	2:2:3:1:	3:	C[6]-4:C-4:O-1:	S[6]-2:S[6]-2:C-3:H-1:	C-3:	C(C[6]S[6]2H)(CC[6a]HH)(O)	C[6](S[6]C[6])2(CCO)(H)	O(CC[6]C)	C(C[6]S[6]2H)(CC[6a]HH)(O)	C[6](S[6]C[6])2(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	122.4860	0.000	1	122.4860	0.000	1	121.5930	1.595	2	121.5930	1.595	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	2:3:3:1:	3:	C[6]-4:C-4:O-1:	O[6]-2:N[6]-3:C-3:H-1:	C-3:	C(C[6]N[6]O[6]H)(CCHH)(O)	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H)	O(CC[6]C)	C(C[6]N[6]O[6]H)(CCHH)(O)	C[6](O[6]C[6,6a])(N[6]C[6]S)(CCO)(H){1|H<1>,1|N<3>,2|C<3>}	O(CC[6]C)	118.5210	0.000	1	118.5210	0.000	1	118.5210	0.000	1	118.5210	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	2:4:3:1:	3:	C[6]-4:C-4:O-1:	O[6]-2:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(CClHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]O[6]H)(CClHH)(O)	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CCO)(H){2|C<3>,2|H<1>}	O(CC[6]C)	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	119.5450	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:2:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-3:O[6]-2:C-4:C-3:	C-3:	C(C[6]C[6]O[6]C)(CCHH)(O)	C[6](C[6]C[6]H)(O[6]N[6])(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]O[6]C)(CCHH)(O)	C[6](C[6]C[6]H)(O[6]N[6])(CH3)(CCO){1|C<3>,1|C<4>,1|H<1>}	O(CC[6]C)	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	120.6200	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]H)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]H)2(CCO)(H){1|C<4>,2|H<1>}	O(CC[6]C)	118.8540	0.000	1	118.8540	0.000	1	118.8540	0.000	1	118.9325	0.012	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(CH3)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]N[6]H)(CH3)(O)	C[6](C[6]N[6]O)(N[6]C[6]C)(CCO)(H){1|O<1>,2|C<4>}	O(CC[6]C)	119.0110	0.000	1	119.0110	0.000	1	119.0110	0.000	1	118.9325	0.012	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-3:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]C)2(CCO)(COO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]C)2(CCO)(COO){1|C<4>,4|H<1>}	O(CC[6]C)	120.6690	0.000	1	120.6690	0.000	1	120.6690	0.000	1	120.6690	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:4:3:	3:	C[6]-4:C-4:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CCCH)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CH3)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]C)	119.0760	0.000	1	119.0760	0.000	1	119.5375	0.442	4	120.1596	2.267	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:4:3:	3:	C[6]-4:C-4:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CCHI)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]C)(CH3)(CCO){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]C)	119.2755	0.076	2	119.2755	0.006	2	119.5375	0.442	4	120.1596	2.267	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:4:3:	3:	C[6]-4:C-4:O-1:	C[5a,6]-3:N[6]-3:C-4:C-3:	C-3:	C(C[6]C[5a,6]N[6]C)(CH3)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5a,6]N[6]C)(CH3)(O)	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]H)(CH3)(CCO){1|C<4>,2|H<1>,3|C<3>}	O(CC[6]C)	120.5230	0.000	1	120.5230	0.000	1	119.5375	0.442	4	120.1596	2.267	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-3:	C-3:	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CCO)	O(CC[6]C)	C(C[6]C[6,6a]2C[6])(CBrHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]2H)(CCO){1|C<4>,2|H<1>,8|C<3>}	O(CC[6]C)	122.6480	0.000	1	122.6480	0.000	1	122.6480	0.000	1	120.1596	2.267	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:2:3:	3:	C[6]-4:C-4:O-1:	C[6a]-3:C[6]-4:O[6]-2:C-3:	C-3:	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CCO)	O(CC[6]C)	C(C[6]C[6a]C[6]O[6])(CCHH)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(O[6]C[6])(CCO){2|C<4>,3|C<3>,3|H<1>}	O(CC[6]C)	118.7510	0.000	1	118.7510	0.000	1	118.7510	0.000	1	118.7510	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5,6]C[6,6])(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,4|C<4>}	O(CC[6]C)	121.3010	0.000	1	121.3010	0.000	1	121.3010	0.000	1	120.9506	0.777	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6a]C[6]H)(CCHH)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCO)(H){1|S<4>,2|C<3>,3|H<1>}	O(CC[6]C)	120.7905	0.032	2	120.7905	0.001	2	120.4353	0.379	3	120.9506	0.777	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6a]C[6]H)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6a]C[6]H)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(H){1|C<4>,2|C<3>,3|H<1>}	O(CC[6]C)	119.7250	0.000	1	119.7250	0.000	1	120.4353	0.379	3	120.9506	0.777	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-3:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6])(C[6]C[6]CH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]C)	122.1460	0.000	1	122.1460	0.000	1	122.1460	0.000	1	120.9506	0.777	5	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6,6a]-3:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6a]C[6]O)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6,6a]C[6]O)(CH3)(O)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCO)(OH){2|H<1>,3|C<3>}	O(CC[6]C)	117.8980	0.000	1	117.8980	0.000	1	117.8980	0.000	1	117.8980	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-3:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CCC)(CCO){2|C<3>}	O(CC[6]C)	119.3740	0.000	1	119.3740	0.000	1	119.3740	0.000	1	119.3740	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]C[6a]C[6]2)(CH3)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	O(CC[6]C)	C(C[6]C[6a]C[6]2)(CH3)(O)	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CCO){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	O(CC[6]C)	120.9860	0.000	1	120.9860	0.000	1	120.9860	0.000	1	121.0790	0.017	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	3:4:4:3:	3:	C[6]-4:C-4:O-1:	N[6a]-3:C[6]-4:C[6]-4:C-3:	C-3:	C(C[6]N[6a]C[6]2)(CH3)(O)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO)	O(CC[6]C)	C(C[6]N[6a]C[6]2)(CH3)(O)	C[6](N[6a]C[6a]2)(C[6]C[6]HH)2(CCO){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	O(CC[6]C)	121.1720	0.000	1	121.1720	0.000	1	121.1720	0.000	1	121.0790	0.017	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:2:2:3:	3:	C[6]-4:C-4:O-1:	C-4:S[6]-2:S[6]-2:C-3:	C-3:	C(C[6]S[6]2C)(CH3)(O)	C[6](CC[6a]CH)(S[6]C[6])2(CCO)	O(CC[6]C)	C(C[6]S[6]2C)(CH3)(O)	C[6](CC[6a]CH)(S[6]C[6])2(CCO){1|C<4>,4|H<1>}	O(CC[6]C)	121.4400	0.000	1	121.4400	0.000	1	121.4400	0.000	1	121.4400	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:2:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(CCHH)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H)	O(CC[6]C)	C(C[6]C[6]O[6]H)(CCHH)(O)	C[6](C[6]C[6]CH)(O[6]C[6])(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	117.6230	0.382	2	117.6230	0.146	2	119.0313	6.023	3	119.0313	6.023	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:2:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:O[6]-2:C-3:H-1:	C-3:	C(C[6]C[6]O[6]H)(CH3)(O)	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H)	O(CC[6]C)	C(C[6]C[6]O[6]H)(CH3)(O)	C[6](C[6]C[3,6]HH)(O[6]C[6])(CCO)(H){1|O<1>,3|C<4>}	O(CC[6]C)	121.8480	0.000	1	121.8480	0.000	1	119.0313	6.023	3	119.0313	6.023	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]O)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6a]C[5,6]H)(C[6]C[6]O)(CCO)(H){1|H<1>,4|C<3>}	O(CC[6]C)	119.7500	0.000	1	119.7500	0.000	1	119.7500	0.000	1	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6,6]N[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]N[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(N[6]S[6]H)(CCO)(H){1|N<3>,2|C<4>,2|O<1>,3|H<1>}	O(CC[6]C)	120.1505	0.504	2	120.1505	0.254	2	120.1505	0.254	2	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:F-1:	C-3:	C(C[6]C[6]2F)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(F)	O(CC[6]C)	C(C[6]C[6]2F)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(F){1|F<1>,1|H<1>,4|C<3>}	O(CC[6]C)	118.6360	0.000	1	118.6360	0.000	1	118.6360	0.000	1	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]N)(CCO)(H){5|C<3>}	O(CC[6]C)	119.4870	0.000	1	119.4870	0.000	1	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[3x6]CH)(C[6]O[6]O)(CCO)(H){1|H<1>,2|C<4>}	O(CC[6]C)	119.4380	0.000	1	119.4380	0.000	1	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[5]HH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[5]HH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]H)(CCO)(H){2|C<4>,2|H<1>}	O(CC[6]C)	120.9230	0.000	1	120.9230	0.000	1	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[5,6]CC)(C[6]C[6]C)(CCO)(H){1|H<1>,1|O<2>,2|C<4>}	O(CC[6]C)	118.7490	0.000	2	118.7490	0.000	2	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]C)(CCO)(H){1|C<3>,1|N<3>,3|H<1>}	O(CC[6]C)	121.7800	0.000	1	121.7800	0.000	1	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]O)(CCO)(H){1|C<4>,2|C<3>,4|H<1>}	O(CC[6]C)	121.6070	0.000	1	121.6070	0.000	1	120.1047	1.706	7	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:N[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]N[6]H)(CH3)(O)	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]N[6]H)(CH3)(O)	C[6](C[6]C[6]CH)(N[6]S[6]H)(CCO)(H){1|N<3>,2|H<1>,2|O<1>}	O(CC[6]C)	120.8140	0.000	1	120.8140	0.000	1	120.8140	0.000	1	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H)	O(CC[6]2)	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]C)(CC[6]O)(H){1|C<4>,3|H<1>}	O(CC[6]2)	118.7130	0.000	1	118.7130	0.000	1	119.9145	2.887	2	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:1:	3:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:H-1:	C-3:	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H)	O(CC[6]2)	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CC[6]O)(H){1|C<4>,4|H<1>}	O(CC[6]2)	121.1160	0.000	1	121.1160	0.000	1	119.9145	2.887	2	120.0045	1.238	14	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CCO)(OO)	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6a]C[6]H)(C[6]O[6]O)(CCO)(OO){1|H<1>,2|C<3>,2|C<4>}	O(CC[6]C)	119.6470	0.000	1	119.6470	0.000	1	119.6470	0.000	1	119.6470	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCC)(CCO){1|C<4>,4|H<1>}	O(CC[6]C)	120.1345	0.258	2	120.1345	0.067	2	120.1345	0.067	2	120.1345	0.067	2	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:3:4:	3:	C[5]-4:C[6]-4:O-1:	C[6]-4:C[6]-3:C-3:C-4:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]O)(CCHH)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2C)(O)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5]O)(CCHH){1|C<3>,1|H<1>,2|C<4>}	O(CC[5]C[6])	118.0160	0.000	1	118.0160	0.000	1	118.0160	0.000	1	118.0160	0.000	1	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CCCO)(O)	C[6](C[5,6]C[5,6,6]C[5]H)(C[6]C[6]C)(CH3)(CCO){1|O<1>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]C)	121.4760	0.000	1	121.4760	0.000	1	121.4760	0.000	1	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCCH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]C)(CH3)(CCO){1|C<4>,3|H<1>}	O(CC[6]C)	121.8740	0.000	1	121.8740	0.000	1	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCCO)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCCO)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]C)(CH3)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	120.9790	0.000	1	120.9790	0.000	1	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6a]HH)(C[6]O[6]O)(CCHH)(CCO){2|C<3>}	O(CC[6]C)	119.6080	0.000	1	119.6080	0.000	1	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)(C[6]C[6]C)(CH3)(CCO){2|C<4>,2|H<1>}	O(CC[6]C)	121.2870	0.000	1	121.2870	0.000	1	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]O[6]C)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]O[6]C)(CH3)(CCO){2|C<3>}	O(CC[6]C)	119.8795	0.661	2	119.8795	0.437	2	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CC)(C[6]C[6]O)(CCHH)(CCO){1|C<3>,1|H<1>,3|C<4>}	O(CC[6]C)	123.0840	0.000	1	123.0840	0.000	1	120.9416	1.675	7	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:3:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-3:S-4:C-3:	C-3:	C(C[6]C[6]2S)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO)	O(CC[6]C)	C(C[6]C[6]2S)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]O)(SC[6a]OO)(CCO){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	O(CC[6]C)	117.8090	0.000	1	117.8090	0.000	1	117.8090	0.000	1	120.6529	2.425	9	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[3]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[3]O)(H)	O(CC[3]C[6])	C(C[3]C[3]2H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[3]O)(H){1|C<4>,4|H<1>}	O(CC[3]C[6])	121.6580	0.000	1	121.6580	0.000	1	121.6580	0.000	1	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]H)(C[6]C[5,6]C[6]H)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	O(CC[5]C[6])	121.6790	0.000	1	121.6790	0.000	1	121.6790	0.000	1	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]Br)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C[6])	123.6277	0.363	3	123.6277	0.132	3	123.0412	0.470	6	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H)	O(CC[5]C[6])	C(C[5]C[5,5]C[5]O)(C[6]C[6,6]C[6]H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C[6])	122.4547	0.103	3	122.4547	0.011	3	123.0412	0.470	6	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[5]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5]O)(H)	O(CC[5]C[6])	C(C[5]C[5]2C)(C[6]C[6]2H)(O)	C[6](C[6]C[6]HH)2(CC[5]O)(H){1|C<4>,4|H<1>}	O(CC[5]C[6])	123.4450	0.000	1	123.4450	0.000	1	123.4450	0.000	1	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6,6]H)(CH3)(O)	C[6](C[5,6]O[5,6]O[5]C)(C[6,6]O[6,6]O[6]C)(CCO)(H){3|C<4>}	O(CC[6]C)	119.3780	0.000	1	119.3780	0.000	1	119.3780	0.000	1	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]N[5]H)(C[6]O[6]HH)(CCO)(H){1|H<1>,1|O<2>,3|C<4>}	O(CC[6]C)	120.4010	1.695	4	120.4010	2.872	4	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5,6]O[5]C)(C[6]C[6]CO)(CCO)(H){1|O<2>,2|C<4>,3|H<1>}	O(CC[6]C)	119.6450	0.000	1	119.6450	0.000	1	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CCHH)(O)	C[6](C[5,6]C[5]N[5]O[6])(C[6]C[6]CH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]C)	121.9110	0.000	1	121.9110	0.000	1	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	O(CC[6]C)	121.1475	1.640	2	121.1475	2.689	2	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]C)	120.8280	0.000	1	120.1875	0.820	2	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H)	O(CC[6]C)	C(C[6]C[5,6]C[6]H)(CH3)(O)	C[6](C[5,6]C[5,6]C[5]O)(C[6]C[6]ClH)(CCO)(H){3|C<4>,5|H<1>}	O(CC[6]C)	119.5470	0.000	1	120.1875	0.820	2	120.5830	1.761	10	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[5a,6]C[6,6]H)(C[6]C[6]CC)(CCO)(H){2|C<3>,2|C<4>,3|H<1>}	O(CC[6]C)	122.5495	0.776	2	122.5495	0.602	2	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,4|H<1>}	O(CC[6]C)	121.5756	0.154	5	121.5756	0.024	5	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CCHH)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|N<3>,1|O<1>,4|H<1>}	O(CC[6]C)	120.0520	0.000	1	120.0520	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[5a,6]N[6,6]H)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	O(CC[6]C)	121.5130	0.000	1	121.5130	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]N[5,6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]C)	121.8950	0.000	1	121.8950	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6,6]HH)(CCO)(H){1|C<3>,3|H<1>,4|C<4>}	O(CC[6]C)	122.2550	0.000	1	122.2550	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]ClH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]C)	120.2683	0.421	3	120.2683	0.178	3	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]O)(C[6]C[6]HH)(CCO)(H){1|C<3>,3|C<4>,4|H<1>}	O(CC[6]C)	121.1940	0.000	1	121.1940	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6]N[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,4|C<3>}	O(CC[6]C)	123.2690	0.000	1	123.2690	0.000	1	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,2|C<4>,2|H<1>}	O(CC[6]C)	120.7850	0.000	1	121.4853	0.389	3	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6,6]C[6]H)(CH3)(O)	C[6](C[6,6]C[6,6a]N[6,6]H)(C[6]C[6]HH)(CCO)(H){2|C<3>,4|C<4>}	O(CC[6]C)	121.8355	0.206	2	121.4853	0.389	3	121.4956	0.814	19	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC3)(O)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CCO)(H){2|C<4>,3|H<1>}	O(CC[6]C)	120.2450	0.000	1	120.2450	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCCH)(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCCH)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<3>,1|C<4>,3|H<1>}	O(CC[6]C)	121.7120	0.000	1	121.7120	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|H<1>,2|C<4>}	O(CC[6]C)	120.3790	0.000	1	119.6230	0.471	3	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCO)(H){1|C<4>,1|H<1>,2|C<3>}	O(CC[6]C)	119.2450	0.290	2	119.6230	0.471	3	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	119.9064	0.826	5	120.0740	0.714	6	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]CH)(CCO)(H){2|C<4>,3|H<1>}	O(CC[6]C)	120.9120	0.000	1	120.0740	0.714	6	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	121.8030	0.177	2	121.8030	0.031	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(H){1|C<4>,2|H<1>}	O(CC[6]C)	120.8105	0.071	2	120.8105	0.005	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CCO)(H){1|O<1>,4|C<3>}	O(CC[6]C)	122.0500	0.000	1	122.0500	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CCHO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CCHO)(O)	C[6](C[6]C[6]HH)(C[6]C[6]OO)(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	123.0300	0.000	1	123.0300	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	122.0075	0.532	2	122.0075	0.284	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6]HO)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6]HO)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	120.7430	0.000	1	120.7430	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CC[6a]HH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CC[6a]HH)(O)	C[6](C[6]C[6]CC)(C[6]C[6]CH)(CCO)(H){1|C<4>,1|O<2>,3|H<1>}	O(CC[6]C)	120.7330	0.000	1	120.7330	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CF3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CF3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CH)(CCO)(H){1|C<4>,2|H<1>}	O(CC[6]C)	126.5730	0.000	1	126.5730	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,3x6]HO)(C[6]C[6]HH)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]C)	119.9415	0.450	2	119.9415	0.203	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	O(CC[6]C)	119.9890	0.000	1	119.9890	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[5a,6]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	O(CC[6]C)	119.0030	0.479	3	119.0030	0.229	3	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	O(CC[6]C)	120.8760	0.000	1	120.8760	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CCO)(H){2|C<4>,3|H<1>}	O(CC[6]C)	121.7570	0.000	1	121.7570	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]C[6a]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	O(CC[6]C)	119.8688	1.041	4	119.8688	1.083	4	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6,6a]HN)(C[6]O[6]HH)(CCO)(H){2|C<3>}	O(CC[6]C)	121.0540	0.000	1	121.0540	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]2H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	O(CC[6]C)	120.2700	0.000	1	120.2700	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]C)	120.8730	0.000	1	121.3245	0.408	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CH)2(CCO)(H){1|H<1>,3|C<3>}	O(CC[6]C)	121.7760	0.000	1	121.3245	0.408	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]CO)(C[6]C[6]HH)(CCO)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	O(CC[6]C)	121.8270	0.000	1	121.8270	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]ClH)(C[6]C[6]CO)(CCO)(H){1|C<3>,2|C<4>,2|H<1>}	O(CC[6]C)	120.2925	1.126	2	120.2925	1.269	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]N[6]CH)(CCO)(H){2|C<3>,2|H<1>}	O(CC[6]C)	120.1630	0.199	2	120.1630	0.040	2	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]CO)(CCO)(H){1|C<4>,2|C<3>}	O(CC[6]C)	118.7200	0.000	1	118.7200	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)(H){1|C<4>,4|H<1>}	O(CC[6]C)	121.3530	0.000	1	121.3530	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[5,6]CO)(CCO)(H){1|C<4>,1|H<1>,1|N<3>,4|C<3>}	O(CC[6]C)	120.6470	0.000	1	120.6470	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]CO)(CCO)(H){2|H<1>,4|C<3>}	O(CC[6]C)	122.0570	0.000	1	122.0570	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(H){1|C<4>,2|C<2>,4|C<3>}	O(CC[6]C)	121.1900	0.000	1	121.1900	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]N[6]HO)(CCO)(H){5|C<3>}	O(CC[6]C)	121.5360	0.000	1	121.5360	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]C[6a]N[6]H)(C[6]C[6,6a]HH)(CCO)(H){1|H<1>,4|C<3>}	O(CC[6]C)	120.6410	0.000	1	120.6410	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H)	O(CC[6]C)	C(C[6]C[6]2H)(CH3)(O)	C[6](C[6]N[5a]C[6]H)(C[6]C[6]CH)(CCO)(H){3|C<3>,4|H<1>}	O(CC[6]C)	120.5040	0.000	1	120.5040	0.000	1	120.7057	1.796	51	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C[5]-4:O-1:	C[5,6]-4:C[5,6]-4:C-3:H-1:	C-3:	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H)	O(CC[5]C[6])	C(C[6]C[5,6]2H)(C[5]C[5]2H)(O)	C[6](C[5,6]C[5,6]C[5]C)(C[5,6]C[5,6]C[5]H)(CC[5]O)(H){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	O(CC[5]C[6])	121.1150	0.832	3	121.1150	0.692	3	121.1150	0.692	3	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:O-1:	C[6,6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H)	O(CC[6]2)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]O[6]HH)(CC[6]O)(H){3|C<4>,3|H<1>}	O(CC[6]2)	119.8890	0.000	1	119.8890	0.000	1	119.8890	0.000	1	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H)	O(CC[6]2)	C(C[6]C[6,6]C[6]H)(C[6]C[6]2H)(O)	C[6](C[6]C[6]2H)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	O(CC[6]2)	115.5570	0.000	1	115.5570	0.000	1	118.3367	6.958	3	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:1:	3:	C[6]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:H-1:	C-3:	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H)	O(CC[6]2)	C(C[6]C[6]2H)2(O)	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CC[6]O)(H){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]2)	119.7265	1.525	2	119.7265	2.326	2	118.3367	6.958	3	120.9576	2.142	97	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:C-2:	C-3:	C(C[6]C[6,6]C[6]C)(CH3)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC)	O(CC[6]C)	C(C[6]C[6,6]C[6]C)(CH3)(O)	C[6](C[6,6]N[6,6]C[6]H)(C[6]C[6,6a]HH)(CCO)(CC){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	O(CC[6]C)	120.7805	0.312	2	120.7805	0.097	2	120.7805	0.097	2	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6,6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6,6]C[6]O)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6,6]C[6]O)(CH3)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCO)(OH){1|O<2>,2|C<4>,5|H<1>}	O(CC[6]C)	118.6310	0.000	1	118.6310	0.000	1	118.6310	0.000	1	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CC[5a]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(OSi)	O(CC[6]C)	C(C[6]C[6]2O)(CC[5a]HH)(O)	C[6](C[6]C[6]HH)2(CCO)(OSi){1|C<4>,4|H<1>}	O(CC[6]C)	120.4620	0.000	1	120.4620	0.000	1	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[5,6]HH)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	O(CC[6]C)	119.7010	0.018	2	119.7010	0.000	2	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6,6]HO)(C[6]C[6]CH)(CCO)(OH){2|C<4>,3|H<1>}	O(CC[6]C)	119.4570	0.000	1	119.4570	0.000	1	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]N[6]HH)(CCO)(OH){1|C<4>,1|S<4>,2|H<1>}	O(CC[6]C)	119.2020	0.000	1	119.2020	0.000	1	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]O[6]HH)(CCO)(OH){1|C<4>,2|H<1>}	O(CC[6]C)	119.1220	0.000	1	119.1220	0.000	1	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:2:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:O-2:	C-3:	C(C[6]C[6]2O)(CHHO)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH)	O(CC[6]C)	C(C[6]C[6]2O)(CHHO)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]HH)(CCO)(OH){1|H<1>,1|O<2>,2|C<3>}	O(CC[6]C)	121.2110	0.137	2	121.2110	0.019	2	120.0084	0.721	8	120.0235	0.823	11	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CCO)2	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	O(CC[6]C)	120.8718	0.106	5	120.8718	0.011	5	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]2H)2(CCO)2	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]2H)2(CCO)2{2|C<3>,4|C<4>,4|H<1>}	O(CC[6]C)	119.0680	3.009	2	119.0680	9.057	2	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)(C[6]O[6]HH)(CCO)2{1|C<3>,1|C<4>,1|H<1>}	O(CC[6]C)	121.2890	1.403	2	121.2890	1.968	2	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)2	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]HH)2(CCO)2{1|C<4>,4|H<1>}	O(CC[6]C)	121.0633	0.226	3	121.0633	0.051	3	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CCO)(COO){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	O(CC[6]C)	118.7370	0.000	1	118.7370	0.000	1	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)(COO){2|H<1>,6|C<3>}	O(CC[6]C)	119.8785	1.556	2	119.8785	2.422	2	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-3:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)2	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6a]C[6]H)2(CCO)2{2|H<1>,6|C<3>}	O(CC[6]C)	118.8315	2.026	2	118.8315	4.104	2	120.2600	2.072	17	120.2600	2.072	17	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:4:	3:	C[3]-4:C[6]-4:O-1:	C[6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3)	O(CC[3]C[6])	C(C[3]C[3]2H)(C[6]C[6]2C)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CC[3]O)(CH3){1|O<1>,2|C<3>}	O(CC[3]C[6])	120.0900	0.000	1	120.0900	0.000	1	120.0900	0.000	1	119.1440	3.024	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:4:	3:	C[6]-4:C[5]-4:O-1:	C[5,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[5]O)(CH3)	O(CC[5]C[6])	C(C[6]C[5,6]C[6]C)(C[5]C[5]2O)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CC[5]O)(CH3){2|C<3>,2|C<4>,3|H<1>}	O(CC[5]C[6])	120.2050	0.000	1	120.2050	0.000	1	120.2050	0.000	1	119.1440	3.024	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:3:4:	3:	C[6]-4:C[5]-4:O-1:	C[6,6]-4:C[6]-4:C-3:C-4:	C-3:	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3)	O(CC[5]C[6])	C(C[6]C[6,6]C[6]C)(C[5]C[5]2H)(O)	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CC[5]O)(CH3){1|C<3>,2|C<4>,4|H<1>}	O(CC[5]C[6])	117.1370	0.000	1	117.1370	0.000	1	117.1370	0.000	1	119.1440	3.024	3	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[5,5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	C[6](C[5,5,6]C[5,5,6]C[5]O[5])(C[6]O[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5,5,6]C[6]C)(CH3)(O)	C[6](C[5,5,6]C[5,5,6]C[5]O[5])(C[6]O[6]HH)(CH3)(CCO){2|C<4>,2|H<1>,3|C<3>}	O(CC[6]C)	120.1320	0.000	1	120.1320	0.000	1	120.1320	0.000	1	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CCHH)(O)	C[6](C[5,6]C[5,5]C[5,6]H)(C[6]C[6]CH)(CH3)(CCO){2|H<1>,2|O<2>,4|C<4>}	O(CC[6]C)	122.6120	0.000	1	122.6120	0.000	1	120.5700	8.340	2	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[5,6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[5,6]C[6]C)(CC[6]HO)(O)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HO)(CH3)(CCO){2|O<2>,3|C<4>,3|H<1>}	O(CC[6]C)	118.5280	0.000	1	118.5280	0.000	1	120.5700	8.340	2	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CHHO)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	120.9950	0.000	1	120.9950	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	119.5920	0.643	3	119.5920	0.414	3	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6]HH)2(CH3)(CCO){1|C<4>,4|H<1>}	O(CC[6]C)	122.0190	0.000	1	122.0190	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHH)(O)	C[6](C[6]C[6a]C[6]O)(C[6]C[6,6a]HH)(CH3)(CCO){1|O<1>,4|C<3>}	O(CC[6]C)	120.2180	0.000	1	120.2180	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CCHO)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CCHO)(O)	C[6](C[6]C[6,6]CC)(C[6]C[6]HH)(CH3)(CCO){1|H<1>,1|O<1>,2|C<4>}	O(CC[6]C)	122.4530	0.000	1	122.4530	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CC[6]FF)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]FF)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]FH)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	118.2740	0.000	1	118.2740	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CC[6]HO)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CC[6]HO)(O)	C[6](C[6]C[4,6]CH)(C[6]C[6]HO)(CH3)(CCO){1|O<2>,2|C<4>,2|H<1>}	O(CC[6]C)	119.3329	1.180	7	119.3329	1.392	7	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	O(CC[6]C)	121.1025	1.348	2	120.6457	1.041	4	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	120.1890	0.686	2	120.6457	1.041	4	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]CO)(C[6]C[6]HH)(CH3)(CCO){3|C<3>}	O(CC[6]C)	122.3810	0.000	1	122.3810	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HH)(C[6]C[6]CO)(CH3)(CCO){1|O<1>,2|C<3>}	O(CC[6]C)	119.8770	0.000	1	119.8770	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6,6a]HO)(C[6]C[6]CH)(CH3)(CCO){2|C<3>,2|H<1>}	O(CC[6]C)	121.3690	0.000	1	121.3690	0.000	1	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CH3)(O)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CH3)(CCO){2|H<1>,3|C<4>}	O(CC[6]C)	120.3130	0.198	2	120.3130	0.039	2	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){1|C<3>,1|C<4>,2|H<1>}	O(CC[6]C)	122.6130	0.011	2	122.3115	0.142	4	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337
930	466	863	0:SP2_SP2_SP3	C	C[6]	O	4:4:1:	4:4:4:3:	3:	C[6]-4:C-4:O-1:	C[6]-4:C[6]-4:C-4:C-3:	C-3:	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO)	O(CC[6]C)	C(C[6]C[6]2C)(CHHO)(O)	C[6](C[6]C[6,6]HH)(C[6]C[6]HH)(CH3)(CCO){2|C<4>,3|H<1>}	O(CC[6]C)	122.0100	0.247	2	122.3115	0.142	4	120.5053	2.005	28	120.4974	2.087	31	122.8793	6.598	2743	122.9357	6.736	3337